4-chloroquinoline-6-carboxylic acid;6-oxo-5H-naphthalene-2-carboxylic acid;4-oxo-1H-quinoline-6-carboxylic acid

C31H21ClN2O8 — CID 158031707

IUPAC4-chloroquinoline-6-carboxylic acid;6-oxo-5H-naphthalene-2-carboxylic acid;4-oxo-1H-quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2[nH]ccc(=O)c2c1.O=C(O)c1ccc2nccc(Cl)c2c1.O=C1C=Cc2cc(C(=O)O)ccc2C1
InChIInChI=1S/C11H8O3.C10H6ClNO2.C10H7NO3/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;11-8-3-4-12-9-2-1-6(10(13)14)5-7(8)9;12-9-3-4-11-8-2-1-6(10(13)14)5-7(8)9/h1-5H,6H2,(H,13,14);1-5H,(H,13,14);1-5H,(H,11,12)(H,13,14)
InChIKeyFHGIOPYYKRKMBP-UHFFFAOYSA-N
MW584.97 g/mol
LogP5.34
Rot. Bonds3

About 4-chloroquinoline-6-carboxylic acid;6-oxo-5H-naphthalene-2-carboxylic acid;4-oxo-1H-quinoline-6-carboxylic acid

4-chloroquinoline-6-carboxylic acid;6-oxo-5H-naphthalene-2-carboxylic acid;4-oxo-1H-quinoline-6-carboxylic acid (PubChem CID 158031707) has the molecular formula C31H21ClN2O8 and a molecular weight of 584.97 g/mol. Its IUPAC name is 4-chloroquinoline-6-carboxylic acid;6-oxo-5H-naphthalene-2-carboxylic acid;4-oxo-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-chloroquinoline-6-carboxylic acid;6-oxo-5H-naphthalene-2-carboxylic acid;4-oxo-1H-quinoline-6-carboxylic acid
PubChem CID158031707
Molecular FormulaC31H21ClN2O8
Molecular Weight584.97 g/mol
Exact Mass584.10
IUPAC Name4-chloroquinoline-6-carboxylic acid;6-oxo-5H-naphthalene-2-carboxylic acid;4-oxo-1H-quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2[nH]ccc(=O)c2c1.O=C(O)c1ccc2nccc(Cl)c2c1.O=C1C=Cc2cc(C(=O)O)ccc2C1
InChIInChI=1S/C11H8O3.C10H6ClNO2.C10H7NO3/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;11-8-3-4-12-9-2-1-6(10(13)14)5-7(8)9;12-9-3-4-11-8-2-1-6(10(13)14)5-7(8)9/h1-5H,6H2,(H,13,14);1-5H,(H,13,14);1-5H,(H,11,12)(H,13,14)
InChIKeyFHGIOPYYKRKMBP-UHFFFAOYSA-N
XLogP5.34
TPSA174.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.97
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloroquinoline-6-carboxylic acid;6-oxo-5H-naphthalene-2-carboxylic acid;4-oxo-1H-quinoline-6-carboxylic acid?
The IUPAC name of 4-chloroquinoline-6-carboxylic acid;6-oxo-5H-naphthalene-2-carboxylic acid;4-oxo-1H-quinoline-6-carboxylic acid (CID 158031707) is 4-chloroquinoline-6-carboxylic acid;6-oxo-5H-naphthalene-2-carboxylic acid;4-oxo-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 4-chloroquinoline-6-carboxylic acid;6-oxo-5H-naphthalene-2-carboxylic acid;4-oxo-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 4-chloroquinoline-6-carboxylic acid;6-oxo-5H-naphthalene-2-carboxylic acid;4-oxo-1H-quinoline-6-carboxylic acid is O=C(O)c1ccc2[nH]ccc(=O)c2c1.O=C(O)c1ccc2nccc(Cl)c2c1.O=C1C=Cc2cc(C(=O)O)ccc2C1.
What is the InChIKey of 4-chloroquinoline-6-carboxylic acid;6-oxo-5H-naphthalene-2-carboxylic acid;4-oxo-1H-quinoline-6-carboxylic acid?
The InChIKey is FHGIOPYYKRKMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3.C10H6ClNO2.C10H7NO3/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;11-8-3-4-12-9-2-1-6(10(13)14)5-7(8)9;12-9-3-4-11-8-2-1-6(10(13)14)5-7(8)9/h1-5H,6H2,(H,13,14);1-5H,(H,13,14);1-5H,(H,11,12)(H,13,14).
What are the key properties of 4-chloroquinoline-6-carboxylic acid;6-oxo-5H-naphthalene-2-carboxylic acid;4-oxo-1H-quinoline-6-carboxylic acid?
4-chloroquinoline-6-carboxylic acid;6-oxo-5H-naphthalene-2-carboxylic acid;4-oxo-1H-quinoline-6-carboxylic acid has a molecular weight of 584.97 g/mol, XLogP of 5.34, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloroquinoline-6-carboxylic acid;6-oxo-5H-naphthalene-2-carboxylic acid;4-oxo-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 158031707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).