1-[(4-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C17H12ClNO3 — CID 23635406

IUPAC1-[(4-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C17H12ClNO3/c18-12-7-5-11(6-8-12)9-19-10-14(17(21)22)16(20)13-3-1-2-4-15(13)19/h1-8,10H,9H2,(H,21,22)
InChIKeyRFPVZXXXNLRRHN-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.40
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

1-[(4-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 23635406) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID23635406
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name1-[(4-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C17H12ClNO3/c18-12-7-5-11(6-8-12)9-19-10-14(17(21)22)16(20)13-3-1-2-4-15(13)19/h1-8,10H,9H2,(H,21,22)
InChIKeyRFPVZXXXNLRRHN-UHFFFAOYSA-N
XLogP3.40
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Fluoroquinolonic acid
CID 483180
7-Chloro-6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
CID 57338
3-Quinolinecarboxylic acid, 7-chloro-4-hydroxy-
CID 66579
3-Quinolinecarboxylic acid, 5,7-dichloro-4-hydroxy-
CID 735362
7-Chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 483169
1-Cyclohexyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 2729105
8-Chloro-4-hydroxyquinoline-3-carboxylic acid
CID 270753
1-Methyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid
CID 720017
6-Chloro-1-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 2806356
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxybutan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 24860405
9-benzyl-7-chloro-6-fluoroisoxazolo[3,4-b]quinoline-3,4(1H,9H)-dione
CID 25190456
1-(3,4-Difluorophenyl)-5,6,7,8-tetrafluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid
CID 2249523

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 23635406) is 1-[(4-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is RFPVZXXXNLRRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c18-12-7-5-11(6-8-12)9-19-10-14(17(21)22)16(20)13-3-1-2-4-15(13)19/h1-8,10H,9H2,(H,21,22).
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
1-[(4-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 313.74 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 23635406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).