3-chloro-2-[[6-chloro-3-(4-hydroxyiminocyclohexyl)quinolin-4-yl]amino]benzoic acid

C22H19Cl2N3O3 — CID 175880093

IUPAC3-chloro-2-[[6-chloro-3-(4-hydroxyiminocyclohexyl)quinolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Cl)c1Nc1c(C2CCC(=NO)CC2)cnc2ccc(Cl)cc12
InChIInChI=1S/C22H19Cl2N3O3/c23-13-6-9-19-16(10-13)20(26-21-15(22(28)29)2-1-3-18(21)24)17(11-25-19)12-4-7-14(27-30)8-5-12/h1-3,6,9-12,30H,4-5,7-8H2,(H,25,26)(H,28,29)/b27-14-
InChIKeyOFVXQSFVEIEYLV-VYYCAZPPSA-N
MW444.32 g/mol
LogP6.47
Rot. Bonds4

About 3-chloro-2-[[6-chloro-3-(4-hydroxyiminocyclohexyl)quinolin-4-yl]amino]benzoic acid

3-chloro-2-[[6-chloro-3-(4-hydroxyiminocyclohexyl)quinolin-4-yl]amino]benzoic acid (PubChem CID 175880093) has the molecular formula C22H19Cl2N3O3 and a molecular weight of 444.32 g/mol. Its IUPAC name is 3-chloro-2-[[6-chloro-3-(4-hydroxyiminocyclohexyl)quinolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[[6-chloro-3-(4-hydroxyiminocyclohexyl)quinolin-4-yl]amino]benzoic acid
PubChem CID175880093
Molecular FormulaC22H19Cl2N3O3
Molecular Weight444.32 g/mol
Exact Mass443.08
IUPAC Name3-chloro-2-[[6-chloro-3-(4-hydroxyiminocyclohexyl)quinolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Cl)c1Nc1c(C2CCC(=NO)CC2)cnc2ccc(Cl)cc12
InChIInChI=1S/C22H19Cl2N3O3/c23-13-6-9-19-16(10-13)20(26-21-15(22(28)29)2-1-3-18(21)24)17(11-25-19)12-4-7-14(27-30)8-5-12/h1-3,6,9-12,30H,4-5,7-8H2,(H,25,26)(H,28,29)/b27-14-
InChIKeyOFVXQSFVEIEYLV-VYYCAZPPSA-N
XLogP6.47
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.32
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[[6-chloro-3-(4,4-difluorocyclohexen-1-yl)quinolin-4-yl]amino]benzoic acid
CID 175880090
4-[[6-chloro-3-(oxan-4-yl)quinolin-4-yl]amino]benzoic acid
CID 171781279
3-chloro-2-[(6-chloro-2-morpholin-3-ylsulfonylquinolin-4-yl)amino]benzoic acid
CID 175592766
5-chloro-2-[[6-chloro-3-(2,3,6,7-tetrahydrooxepin-4-yl)quinolin-4-yl]amino]benzoic acid
CID 176600709
3-chloro-2-[(2,5-dichlorobenzoyl)amino]benzoic acid
CID 107047080
6-chloro-4-[4-(dimethylamino)anilino]quinoline-3-carboxylic acid;hydrochloride
CID 20982489
3-chloro-2-(2-chloroanilino)benzoic acid
CID 615153
6-chloro-4-(pyridin-3-ylmethylamino)quinoline-3-carboxylic acid;hydrochloride
CID 20982491
3-chloro-2-(cyclohexylsulfonylamino)benzoic acid
CID 107049283
[4-(4-borono-2-carboxyanilino)-6-chloroquinolin-3-yl]-morpholin-4-yl-oxidosulfanium
CID 174074768
2-[[6-chloro-3-(3,6-dihydro-2H-pyran-4-yl)quinolin-4-yl]amino]-5-(hydroxymethyl)benzoic acid
CID 176600719
6-chloro-4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3-carboxylate
CID 7453555

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[6-chloro-3-(4-hydroxyiminocyclohexyl)quinolin-4-yl]amino]benzoic acid?
The IUPAC name of 3-chloro-2-[[6-chloro-3-(4-hydroxyiminocyclohexyl)quinolin-4-yl]amino]benzoic acid (CID 175880093) is 3-chloro-2-[[6-chloro-3-(4-hydroxyiminocyclohexyl)quinolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-2-[[6-chloro-3-(4-hydroxyiminocyclohexyl)quinolin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-chloro-2-[[6-chloro-3-(4-hydroxyiminocyclohexyl)quinolin-4-yl]amino]benzoic acid is O=C(O)c1cccc(Cl)c1Nc1c(C2CCC(=NO)CC2)cnc2ccc(Cl)cc12.
What is the InChIKey of 3-chloro-2-[[6-chloro-3-(4-hydroxyiminocyclohexyl)quinolin-4-yl]amino]benzoic acid?
The InChIKey is OFVXQSFVEIEYLV-VYYCAZPPSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3/c23-13-6-9-19-16(10-13)20(26-21-15(22(28)29)2-1-3-18(21)24)17(11-25-19)12-4-7-14(27-30)8-5-12/h1-3,6,9-12,30H,4-5,7-8H2,(H,25,26)(H,28,29)/b27-14-.
What are the key properties of 3-chloro-2-[[6-chloro-3-(4-hydroxyiminocyclohexyl)quinolin-4-yl]amino]benzoic acid?
3-chloro-2-[[6-chloro-3-(4-hydroxyiminocyclohexyl)quinolin-4-yl]amino]benzoic acid has a molecular weight of 444.32 g/mol, XLogP of 6.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[6-chloro-3-(4-hydroxyiminocyclohexyl)quinolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 175880093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).