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

C21H15Cl2N3O3 — CID 70127994

IUPAC5,7-dichloro-4-[2-[4-(2-cyanoethenyl)anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid
SMILESN#CC=Cc1ccc(NC(=O)C=C2CC(C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1
InChIInChI=1S/C21H15Cl2N3O3/c22-14-10-16(23)20-13(8-18(21(28)29)26-17(20)11-14)9-19(27)25-15-5-3-12(4-6-15)2-1-7-24/h1-6,9-11,18,26H,8H2,(H,25,27)(H,28,29)
InChIKeyVYKWQSPCPSZFIS-UHFFFAOYSA-N
MW428.28 g/mol
LogP4.82
Rot. Bonds4

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

5,7-dichloro-4-[2-[4-(2-cyanoethenyl)anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid (PubChem CID 70127994) has the molecular formula C21H15Cl2N3O3 and a molecular weight of 428.28 g/mol. Its IUPAC name is 5,7-dichloro-4-[2-[4-(2-cyanoethenyl)anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-4-[2-[4-(2-cyanoethenyl)anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid
PubChem CID70127994
Molecular FormulaC21H15Cl2N3O3
Molecular Weight428.28 g/mol
Exact Mass427.05
IUPAC Name5,7-dichloro-4-[2-[4-(2-cyanoethenyl)anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid
SMILESN#CC=Cc1ccc(NC(=O)C=C2CC(C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1
InChIInChI=1S/C21H15Cl2N3O3/c22-14-10-16(23)20-13(8-18(21(28)29)26-17(20)11-14)9-19(27)25-15-5-3-12(4-6-15)2-1-7-24/h1-6,9-11,18,26H,8H2,(H,25,27)(H,28,29)
InChIKeyVYKWQSPCPSZFIS-UHFFFAOYSA-N
XLogP4.82
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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
(4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylic acid
CID 15890196
N-(4-acetamidophenyl)-2-(5,7-dichloro-2,3-dihydro-1H-quinolin-4-ylidene)acetamide
CID 57108059
[(4E)-5,7-dichloro-4-[2-(4-cyano-N-methylanilino)-2-oxoethylidene]-2,3-dihydro-1H-quinolin-2-yl] hydrogen carbonate
CID 70128751
9H-fluoren-9-ylmethyl N-[4-[(E)-2-cyanoethenyl]phenyl]carbamate
CID 148733041
(E)-N-(4-chloro-3-cyanophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 18285555
[4-(2-cyanoethenyl)phenyl]thiourea
CID 169483738
(E)-3-(3,5-dichlorophenyl)prop-2-enenitrile
CID 22629710
(Z)-3-(4-acetylphenyl)prop-2-enenitrile
CID 45085761
5,7-dichloro-4-[(3-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747444
(2R,4S)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 15168515
(2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 54157557

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-[2-[4-(2-cyanoethenyl)anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid?
The IUPAC name of 5,7-dichloro-4-[2-[4-(2-cyanoethenyl)anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid (CID 70127994) is 5,7-dichloro-4-[2-[4-(2-cyanoethenyl)anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-4-[2-[4-(2-cyanoethenyl)anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid?
The canonical SMILES for 5,7-dichloro-4-[2-[4-(2-cyanoethenyl)anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid is N#CC=Cc1ccc(NC(=O)C=C2CC(C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1.
What is the InChIKey of 5,7-dichloro-4-[2-[4-(2-cyanoethenyl)anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid?
The InChIKey is VYKWQSPCPSZFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O3/c22-14-10-16(23)20-13(8-18(21(28)29)26-17(20)11-14)9-19(27)25-15-5-3-12(4-6-15)2-1-7-24/h1-6,9-11,18,26H,8H2,(H,25,27)(H,28,29).
What are the key properties of 5,7-dichloro-4-[2-[4-(2-cyanoethenyl)anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid?
5,7-dichloro-4-[2-[4-(2-cyanoethenyl)anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid has a molecular weight of 428.28 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-[2-[4-(2-cyanoethenyl)anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 70127994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).