2-[4-[(7-ethoxy-4-hydroxy-2-oxo-3-phenylquinolin-1-yl)methyl]phenyl]benzoic acid

C31H25NO5 — CID 54726670

IUPAC2-[4-[(7-ethoxy-4-hydroxy-2-oxo-3-phenylquinolin-1-yl)methyl]phenyl]benzoic acid
SMILESCCOc1ccc2c(O)c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
InChIInChI=1S/C31H25NO5/c1-2-37-23-16-17-26-27(18-23)32(30(34)28(29(26)33)22-8-4-3-5-9-22)19-20-12-14-21(15-13-20)24-10-6-7-11-25(24)31(35)36/h3-18,33H,2,19H2,1H3,(H,35,36)
InChIKeyPNHHGWZILUYRFK-UHFFFAOYSA-N
MW491.54 g/mol
LogP6.19
Rot. Bonds7

About 2-[4-[(7-ethoxy-4-hydroxy-2-oxo-3-phenylquinolin-1-yl)methyl]phenyl]benzoic acid

2-[4-[(7-ethoxy-4-hydroxy-2-oxo-3-phenylquinolin-1-yl)methyl]phenyl]benzoic acid (PubChem CID 54726670) has the molecular formula C31H25NO5 and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-[4-[(7-ethoxy-4-hydroxy-2-oxo-3-phenylquinolin-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(7-ethoxy-4-hydroxy-2-oxo-3-phenylquinolin-1-yl)methyl]phenyl]benzoic acid
PubChem CID54726670
Molecular FormulaC31H25NO5
Molecular Weight491.54 g/mol
Exact Mass491.17
IUPAC Name2-[4-[(7-ethoxy-4-hydroxy-2-oxo-3-phenylquinolin-1-yl)methyl]phenyl]benzoic acid
SMILESCCOc1ccc2c(O)c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
InChIInChI=1S/C31H25NO5/c1-2-37-23-16-17-26-27(18-23)32(30(34)28(29(26)33)22-8-4-3-5-9-22)19-20-12-14-21(15-13-20)24-10-6-7-11-25(24)31(35)36/h3-18,33H,2,19H2,1H3,(H,35,36)
InChIKeyPNHHGWZILUYRFK-UHFFFAOYSA-N
XLogP6.19
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(7-ethoxy-4-hydroxy-2-oxo-3-phenylquinolin-1-yl)methyl]phenyl]benzoic acid with MolForge

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Related Compounds

1-[2-[4-[3-(4-aminophenyl)-7-hydroxy-2-oxo-1H-quinoline-4-carbonyl]phenoxy]ethyl]-6-oxo-2,5-dihydropyridine-3-carboxylic acid
CID 168277913
5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(3-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid
CID 118558137
4-{3-[(Biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2-dicarboxylic acid
CID 3107993
2-(3-Methoxyphenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid
CID 3242980
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-4-phenoxy-benzoic acid
CID 72725125
4-[(4-Phenylbenzoyl)-[(4-phenylmethoxyphenyl)methyl]amino]benzoic acid
CID 145982329
4-[(3-Phenoxyphenyl)methyl-(4-phenylbenzoyl)amino]benzoic acid
CID 145987714
4-[(4-Phenylbenzoyl)-[(3-phenylmethoxyphenyl)methyl]amino]benzoic acid
CID 145993375
2-[4-[(4-methoxy-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162650943
Benzyl 3-[5,7-dimethoxy-3-(4-methoxyphenyl)-2-oxoquinolin-1-yl]propanoate
CID 10972777
4-Fluorophenyl 2-(3-methoxyphenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
CID 16031192
4-Ethoxyphenyl 2-(3-methoxyphenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
CID 16031196

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-ethoxy-4-hydroxy-2-oxo-3-phenylquinolin-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(7-ethoxy-4-hydroxy-2-oxo-3-phenylquinolin-1-yl)methyl]phenyl]benzoic acid (CID 54726670) is 2-[4-[(7-ethoxy-4-hydroxy-2-oxo-3-phenylquinolin-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(7-ethoxy-4-hydroxy-2-oxo-3-phenylquinolin-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(7-ethoxy-4-hydroxy-2-oxo-3-phenylquinolin-1-yl)methyl]phenyl]benzoic acid is CCOc1ccc2c(O)c(-c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1.
What is the InChIKey of 2-[4-[(7-ethoxy-4-hydroxy-2-oxo-3-phenylquinolin-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is PNHHGWZILUYRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO5/c1-2-37-23-16-17-26-27(18-23)32(30(34)28(29(26)33)22-8-4-3-5-9-22)19-20-12-14-21(15-13-20)24-10-6-7-11-25(24)31(35)36/h3-18,33H,2,19H2,1H3,(H,35,36).
What are the key properties of 2-[4-[(7-ethoxy-4-hydroxy-2-oxo-3-phenylquinolin-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(7-ethoxy-4-hydroxy-2-oxo-3-phenylquinolin-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 491.54 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-ethoxy-4-hydroxy-2-oxo-3-phenylquinolin-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 54726670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).