5,7-dichloro-4-[2-(3-chloroanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid

C18H13Cl3N2O3 — CID 57160192

IUPAC5,7-dichloro-4-[2-(3-chloroanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid
SMILESO=C(C=C1CC(C(=O)O)Nc2cc(Cl)cc(Cl)c21)Nc1cccc(Cl)c1
InChIInChI=1S/C18H13Cl3N2O3/c19-10-2-1-3-12(6-10)22-16(24)5-9-4-15(18(25)26)23-14-8-11(20)7-13(21)17(9)14/h1-3,5-8,15,23H,4H2,(H,22,24)(H,25,26)
InChIKeyBSVFJXLOAIUPSE-UHFFFAOYSA-N
MW411.67 g/mol
LogP4.94
Rot. Bonds3

About 5,7-dichloro-4-[2-(3-chloroanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid

5,7-dichloro-4-[2-(3-chloroanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid (PubChem CID 57160192) has the molecular formula C18H13Cl3N2O3 and a molecular weight of 411.67 g/mol. Its IUPAC name is 5,7-dichloro-4-[2-(3-chloroanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-4-[2-(3-chloroanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid
PubChem CID57160192
Molecular FormulaC18H13Cl3N2O3
Molecular Weight411.67 g/mol
Exact Mass410.00
IUPAC Name5,7-dichloro-4-[2-(3-chloroanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid
SMILESO=C(C=C1CC(C(=O)O)Nc2cc(Cl)cc(Cl)c21)Nc1cccc(Cl)c1
InChIInChI=1S/C18H13Cl3N2O3/c19-10-2-1-3-12(6-10)22-16(24)5-9-4-15(18(25)26)23-14-8-11(20)7-13(21)17(9)14/h1-3,5-8,15,23H,4H2,(H,22,24)(H,25,26)
InChIKeyBSVFJXLOAIUPSE-UHFFFAOYSA-N
XLogP4.94
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.67
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5,7-dichloro-4-[2-(3-chloroanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,7-dichloro-4-[2-[4-(2-cyanoethenyl)anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid
CID 70127994
(4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylic acid
CID 15890196
(Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid
CID 54727747
5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747444
(2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 18652954
3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17386945
(E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid
CID 169488723
3-[(3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103549836
2-[(3-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 64818167
2-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270444
2-N-(3-chlorophenyl)-6-N-cyclopropylpyridine-2,6-dicarboxamide
CID 109093921
3-N-(3-chlorophenyl)-5-N-cyclopentylpyridine-3,5-dicarboxamide
CID 109102765

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-[2-(3-chloroanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid?
The IUPAC name of 5,7-dichloro-4-[2-(3-chloroanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid (CID 57160192) is 5,7-dichloro-4-[2-(3-chloroanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-4-[2-(3-chloroanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 5,7-dichloro-4-[2-(3-chloroanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid is O=C(C=C1CC(C(=O)O)Nc2cc(Cl)cc(Cl)c21)Nc1cccc(Cl)c1.
What is the InChIKey of 5,7-dichloro-4-[2-(3-chloroanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid?
The InChIKey is BSVFJXLOAIUPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N2O3/c19-10-2-1-3-12(6-10)22-16(24)5-9-4-15(18(25)26)23-14-8-11(20)7-13(21)17(9)14/h1-3,5-8,15,23H,4H2,(H,22,24)(H,25,26).
What are the key properties of 5,7-dichloro-4-[2-(3-chloroanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid?
5,7-dichloro-4-[2-(3-chloroanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid has a molecular weight of 411.67 g/mol, XLogP of 4.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-[2-(3-chloroanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 57160192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).