4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic acid

C17H10Cl2N2O3 — CID 7912157

IUPAC4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic acid
SMILESN#C/C(=C\c1ccc(C(=O)O)cc1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H10Cl2N2O3/c18-13-2-1-3-14(19)15(13)21-16(22)12(9-20)8-10-4-6-11(7-5-10)17(23)24/h1-8H,(H,21,22)(H,23,24)/b12-8+
InChIKeyHNROGRNIYVJLDO-XYOKQWHBSA-N
MW361.18 g/mol
LogP4.24
Rot. Bonds4

About 4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic acid

4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 7912157) has the molecular formula C17H10Cl2N2O3 and a molecular weight of 361.18 g/mol. Its IUPAC name is 4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic acid
PubChem CID7912157
Molecular FormulaC17H10Cl2N2O3
Molecular Weight361.18 g/mol
Exact Mass360.01
IUPAC Name4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic acid
SMILESN#C/C(=C\c1ccc(C(=O)O)cc1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H10Cl2N2O3/c18-13-2-1-3-14(19)15(13)21-16(22)12(9-20)8-10-4-6-11(7-5-10)17(23)24/h1-8H,(H,21,22)(H,23,24)/b12-8+
InChIKeyHNROGRNIYVJLDO-XYOKQWHBSA-N
XLogP4.24
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic 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

(E)-3-(4-acetamidophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 7912146
(E)-2-cyano-N-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 7481190
4-[[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912222
(E)-3-(2-chloro-6-fluorophenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 40598251
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
2-cyano-N-(2,6-dichlorophenyl)-3-(2,3-difluorophenyl)prop-2-enamide
CID 72688956
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
CID 729380
4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid
CID 11340416
2-cyano-N-(2,6-dichlorophenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4015420
4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3671587
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 7515839

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic acid (CID 7912157) is 4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic acid is N#C/C(=C\c1ccc(C(=O)O)cc1)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is HNROGRNIYVJLDO-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H10Cl2N2O3/c18-13-2-1-3-14(19)15(13)21-16(22)12(9-20)8-10-4-6-11(7-5-10)17(23)24/h1-8H,(H,21,22)(H,23,24)/b12-8+.
What are the key properties of 4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 361.18 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyano-3-(2,6-dichloroanilino)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 7912157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).