Phenylbutazone trimethylgallate

(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate

CAS: 16006-74-9

Molecular Formula	`C29H30N2O6`
Molecular Weight	502.6 g/mol
LogP	6.6
Topological Polar Surface Area	77.5 A2
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	7
Rotatable Bonds	11
Exact Mass	502.2104
Heavy Atoms	37
Complexity	790.0

Chemical Identifiers

CAS Number	16006-74-9
SMILES	`CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC`
InChIKey	`LAVQJQXAUQINRC-UHFFFAOYSA-N`

📖 Product Overview

Phenylbutazone trimethylgallate (CAS: 16006-74-9) is a chemical compound with molecular formula C29H30N2O6 and molecular weight 502.6 g/mol. Its IUPAC systematic name is (4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate. LogP 6.6 Topological Polar Surface Area 77.5 A2 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 7 Rotatable Bonds 11 Exact Mass 502.2104 Heavy Atoms 37 Complexity 790.0 InChI Key: LAVQJQXAUQINRC-UHFFFAOYSA-N. SMILES: CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC.

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