4-chloroquinoline-7-carboxylic acid;2-oxo-1H-quinoline-7-carboxylic acid;4-oxo-1H-quinoline-7-carboxylic acid

C30H20ClN3O8 — CID 159348959

IUPAC4-chloroquinoline-7-carboxylic acid;2-oxo-1H-quinoline-7-carboxylic acid;4-oxo-1H-quinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)cc[nH]c2c1.O=C(O)c1ccc2c(Cl)ccnc2c1.O=C(O)c1ccc2ccc(=O)[nH]c2c1
InChIInChI=1S/C10H6ClNO2.2C10H7NO3/c11-8-3-4-12-9-5-6(10(13)14)1-2-7(8)9;12-9-3-4-11-8-5-6(10(13)14)1-2-7(8)9;12-9-4-3-6-1-2-7(10(13)14)5-8(6)11-9/h1-5H,(H,13,14);2*1-5H,(H,11,12)(H,13,14)
InChIKeyLHBVZAWANFUYLE-UHFFFAOYSA-N
MW585.96 g/mol
LogP5.04
Rot. Bonds3

About 4-chloroquinoline-7-carboxylic acid;2-oxo-1H-quinoline-7-carboxylic acid;4-oxo-1H-quinoline-7-carboxylic acid

4-chloroquinoline-7-carboxylic acid;2-oxo-1H-quinoline-7-carboxylic acid;4-oxo-1H-quinoline-7-carboxylic acid (PubChem CID 159348959) has the molecular formula C30H20ClN3O8 and a molecular weight of 585.96 g/mol. Its IUPAC name is 4-chloroquinoline-7-carboxylic acid;2-oxo-1H-quinoline-7-carboxylic acid;4-oxo-1H-quinoline-7-carboxylic acid.

Molecular Properties

Compound Name4-chloroquinoline-7-carboxylic acid;2-oxo-1H-quinoline-7-carboxylic acid;4-oxo-1H-quinoline-7-carboxylic acid
PubChem CID159348959
Molecular FormulaC30H20ClN3O8
Molecular Weight585.96 g/mol
Exact Mass585.09
IUPAC Name4-chloroquinoline-7-carboxylic acid;2-oxo-1H-quinoline-7-carboxylic acid;4-oxo-1H-quinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)cc[nH]c2c1.O=C(O)c1ccc2c(Cl)ccnc2c1.O=C(O)c1ccc2ccc(=O)[nH]c2c1
InChIInChI=1S/C10H6ClNO2.2C10H7NO3/c11-8-3-4-12-9-5-6(10(13)14)1-2-7(8)9;12-9-3-4-11-8-5-6(10(13)14)1-2-7(8)9;12-9-4-3-6-1-2-7(10(13)14)5-8(6)11-9/h1-5H,(H,13,14);2*1-5H,(H,11,12)(H,13,14)
InChIKeyLHBVZAWANFUYLE-UHFFFAOYSA-N
XLogP5.04
TPSA190.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.96
LogP ≤ 55.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-Chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253151
2-[4-({[3-(3-Benzoyl-8-fluoroquinolin-4-yl)phenyl]amino}methyl)phenyl]acetic acid
CID 23648473
2-[4-({[3-(3-Benzoylquinolin-4-yl)phenyl]amino}methyl)phenyl]acetic acid
CID 23648474
[4-({[3-(3-Benzoyl-8-Chloroquinolin-4-yl)Phenyl]Amino}Methyl)Phenyl]Acetic Acid
CID 23648475
4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Benzoic Acid
CID 23648480
(S)-4-(1-(1-(3-chlorobenzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765672
5-(3-Chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252993
5-(3-Aminophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253460
2-[1-[4-[2-(4-Chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]-2-methylpropanoic acid
CID 56653431
2-[1-[4-[2-(4-Chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid
CID 56653781
5-[2-(3-Chlorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57664131
2-[4-[4-[4-(Phenylcarbamoyl)quinolin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064459

Frequently Asked Questions

What is the IUPAC name of 4-chloroquinoline-7-carboxylic acid;2-oxo-1H-quinoline-7-carboxylic acid;4-oxo-1H-quinoline-7-carboxylic acid?
The IUPAC name of 4-chloroquinoline-7-carboxylic acid;2-oxo-1H-quinoline-7-carboxylic acid;4-oxo-1H-quinoline-7-carboxylic acid (CID 159348959) is 4-chloroquinoline-7-carboxylic acid;2-oxo-1H-quinoline-7-carboxylic acid;4-oxo-1H-quinoline-7-carboxylic acid.
What is the SMILES notation for 4-chloroquinoline-7-carboxylic acid;2-oxo-1H-quinoline-7-carboxylic acid;4-oxo-1H-quinoline-7-carboxylic acid?
The canonical SMILES for 4-chloroquinoline-7-carboxylic acid;2-oxo-1H-quinoline-7-carboxylic acid;4-oxo-1H-quinoline-7-carboxylic acid is O=C(O)c1ccc2c(=O)cc[nH]c2c1.O=C(O)c1ccc2c(Cl)ccnc2c1.O=C(O)c1ccc2ccc(=O)[nH]c2c1.
What is the InChIKey of 4-chloroquinoline-7-carboxylic acid;2-oxo-1H-quinoline-7-carboxylic acid;4-oxo-1H-quinoline-7-carboxylic acid?
The InChIKey is LHBVZAWANFUYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO2.2C10H7NO3/c11-8-3-4-12-9-5-6(10(13)14)1-2-7(8)9;12-9-3-4-11-8-5-6(10(13)14)1-2-7(8)9;12-9-4-3-6-1-2-7(10(13)14)5-8(6)11-9/h1-5H,(H,13,14);2*1-5H,(H,11,12)(H,13,14).
What are the key properties of 4-chloroquinoline-7-carboxylic acid;2-oxo-1H-quinoline-7-carboxylic acid;4-oxo-1H-quinoline-7-carboxylic acid?
4-chloroquinoline-7-carboxylic acid;2-oxo-1H-quinoline-7-carboxylic acid;4-oxo-1H-quinoline-7-carboxylic acid has a molecular weight of 585.96 g/mol, XLogP of 5.04, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloroquinoline-7-carboxylic acid;2-oxo-1H-quinoline-7-carboxylic acid;4-oxo-1H-quinoline-7-carboxylic acid is sourced from PubChem (CID 159348959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).