3-allyl-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-((2-oxo-2-phenylethyl)thio)-3,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
TL;DR: 3-allyl-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-((2-oxo-2-phenylethyl)thio)-3,4,5,6,7,8-hexahydroquinoline-3-carbonitrile (CAS 137303-43-6) is a chemical compound with molecular formula C29H27BrN2O2S and molecular weight 546.09766 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile
Also Known As: 3-allyl-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-((2-oxo-2-phenylethyl)thio)-3,4,5,6,7,8-hexahydroquinoline-3-carbonitrile, 4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile
Technical Specifications
| Molecular Formula | C29H27BrN2O2S |
| Molecular Weight | 546.09766 g/mol |
| XLogP | 6.3 |
| Topological Polar Surface Area (TPSA) | 95.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 546.09766 Da |
| Heavy Atoms | 35 |
| Complexity | 976.0 |
| SMILES | CC1(CC2=C(C(C(C(=N2)SCC(=O)C3=CC=CC=C3)(CC=C)C#N)C4=CC=C(C=C4)Br)C(=O)C1)C |
| InChIKey | UJXDTAVPQGUZOI-UHFFFAOYSA-N |
Chemical Property Profile of 3-allyl-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-((2-oxo-2-phenylethyl)thio)-3,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Property Insights of 3-allyl-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-((2-oxo-2-phenylethyl)thio)-3,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
The XLogP value of 6.3 indicates that 3-allyl-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-((2-oxo-2-phenylethyl)thio)-3,4,5,6,7,8-hexahydroquinoline-3-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 95.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-allyl-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-((2-oxo-2-phenylethyl)thio)-3,4,5,6,7,8-hexahydroquinoline-3-carbonitrile. Following Lipinski's Rule of Five, 3-allyl-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-((2-oxo-2-phenylethyl)thio)-3,4,5,6,7,8-hexahydroquinoline-3-carbonitrile has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of 3-allyl-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-((2-oxo-2-phenylethyl)thio)-3,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
The CAS number of 3-allyl-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-((2-oxo-2-phenylethyl)thio)-3,4,5,6,7,8-hexahydroquinoline-3-carbonitrile is 137303-43-6.
What is the molecular formula of 3-allyl-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-((2-oxo-2-phenylethyl)thio)-3,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
The molecular formula of 3-allyl-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-((2-oxo-2-phenylethyl)thio)-3,4,5,6,7,8-hexahydroquinoline-3-carbonitrile is C29H27BrN2O2S.
What is the molecular weight of 3-allyl-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-((2-oxo-2-phenylethyl)thio)-3,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
The molecular weight of 3-allyl-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-((2-oxo-2-phenylethyl)thio)-3,4,5,6,7,8-hexahydroquinoline-3-carbonitrile is 546.09766 g/mol.
Where can I buy 3-allyl-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-((2-oxo-2-phenylethyl)thio)-3,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
You can request a quote for 3-allyl-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-((2-oxo-2-phenylethyl)thio)-3,4,5,6,7,8-hexahydroquinoline-3-carbonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-allyl-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-((2-oxo-2-phenylethyl)thio)-3,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
Yes, CoreyChem provides custom synthesis services for 3-allyl-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-((2-oxo-2-phenylethyl)thio)-3,4,5,6,7,8-hexahydroquinoline-3-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.