4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid

C19H15NO4 — CID 122188097

IUPAC4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid
SMILESCC(=O)c1cn(Cc2ccc(C(=O)O)cc2)c2ccccc2c1=O
InChIInChI=1S/C19H15NO4/c1-12(21)16-11-20(17-5-3-2-4-15(17)18(16)22)10-13-6-8-14(9-7-13)19(23)24/h2-9,11H,10H2,1H3,(H,23,24)
InChIKeyBPTHLLJYIMZKLB-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.95
Rot. Bonds4

About 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid

4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid (PubChem CID 122188097) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid
PubChem CID122188097
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid
SMILESCC(=O)c1cn(Cc2ccc(C(=O)O)cc2)c2ccccc2c1=O
InChIInChI=1S/C19H15NO4/c1-12(21)16-11-20(17-5-3-2-4-15(17)18(16)22)10-13-6-8-14(9-7-13)19(23)24/h2-9,11H,10H2,1H3,(H,23,24)
InChIKeyBPTHLLJYIMZKLB-UHFFFAOYSA-N
XLogP2.95
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
3-acetyl-1-benzylindole-5-carboxamide
CID 22382729
1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one
CID 2137046
1-benzyl-N-[(2R)-2-hydroxypropyl]-4-oxoquinoline-3-carboxamide
CID 97243081
1-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxamide
CID 97329350
5-[(3-acetylindol-1-yl)methyl]furan-2-carboxylic acid
CID 117098458
2-(1-benzyl-4-oxoquinolin-3-yl)acetic acid
CID 45275194
ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 118585777
1-benzyl-N-[4-(dimethylcarbamoyl)phenyl]indole-3-carboxamide
CID 25409377
1-[(4-carbamoylphenyl)methyl]-N-[(2S)-2-fluorocyclohexyl]-4-oxoquinoline-3-carboxamide
CID 155106826
1-(3-hydroxy-3-methylbutyl)-4-oxoquinoline-3-carboxylic acid
CID 79354862
[1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 963177

Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid (CID 122188097) is 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid is CC(=O)c1cn(Cc2ccc(C(=O)O)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid?
The InChIKey is BPTHLLJYIMZKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c1-12(21)16-11-20(17-5-3-2-4-15(17)18(16)22)10-13-6-8-14(9-7-13)19(23)24/h2-9,11H,10H2,1H3,(H,23,24).
What are the key properties of 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid?
4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid has a molecular weight of 321.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 122188097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).