(4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylic acid

C18H15ClN2O3 — CID 15890196

IUPAC(4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylic acid
SMILESO=C(/C=C1\CC(C(=O)O)Nc2cc(Cl)ccc21)Nc1ccccc1
InChIInChI=1S/C18H15ClN2O3/c19-12-6-7-14-11(8-16(18(23)24)21-15(14)10-12)9-17(22)20-13-4-2-1-3-5-13/h1-7,9-10,16,21H,8H2,(H,20,22)(H,23,24)/b11-9+
InChIKeyBBWWOCJHBMIAOY-PKNBQFBNSA-N
MW342.78 g/mol
LogP3.63
Rot. Bonds3

About (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylic acid

(4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylic acid (PubChem CID 15890196) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name(4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylic acid
PubChem CID15890196
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name(4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylic acid
SMILESO=C(/C=C1\CC(C(=O)O)Nc2cc(Cl)ccc21)Nc1ccccc1
InChIInChI=1S/C18H15ClN2O3/c19-12-6-7-14-11(8-16(18(23)24)21-15(14)10-12)9-17(22)20-13-4-2-1-3-5-13/h1-7,9-10,16,21H,8H2,(H,20,22)(H,23,24)/b11-9+
InChIKeyBBWWOCJHBMIAOY-PKNBQFBNSA-N
XLogP3.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,7-dichloro-4-[2-(3-chloroanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid
CID 57160192
5,7-dichloro-4-[2-[4-(2-cyanoethenyl)anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid
CID 70127994
(5Z)-5-(2-anilino-2-oxoethylidene)-8-chloro-2-oxo-N-phenyl-3,4-dihydro-1H-1,4-benzodiazepine-3-carboxamide
CID 102016650
(4E)-5,7-dichloro-4-[2-[4-[2-(2-methylpropanoylamino)ethoxy]anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid
CID 18403473
(2S,4S)-4-(2-anilino-2-oxoethyl)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 18652954
(2E)-2-(5-chloro-2,3-dihydroinden-1-ylidene)-N-cyclopropylacetamide
CID 11064748
8-chloro-5,11-dioxo-N-phenyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 3856654
(2S,4S)-7-chloro-4-methoxycarbonyl-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 15168466
(2R)-4-amino-2,3-dihydro-1H-indole-2-carboxylic acid
CID 130664684
(2S)-4-methyl-2,3-dihydro-1H-indole-2-carboxylic acid
CID 124706559
1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;ethane
CID 145074655
3-(3-chlorophenyl)-N-phenylprop-2-enamide
CID 4251489

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylic acid?
The IUPAC name of (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylic acid (CID 15890196) is (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylic acid?
The canonical SMILES for (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylic acid is O=C(/C=C1\CC(C(=O)O)Nc2cc(Cl)ccc21)Nc1ccccc1.
What is the InChIKey of (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylic acid?
The InChIKey is BBWWOCJHBMIAOY-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c19-12-6-7-14-11(8-16(18(23)24)21-15(14)10-12)9-17(22)20-13-4-2-1-3-5-13/h1-7,9-10,16,21H,8H2,(H,20,22)(H,23,24)/b11-9+.
What are the key properties of (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylic acid?
(4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylic acid has a molecular weight of 342.78 g/mol, XLogP of 3.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 15890196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).