2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate

C23H16ClN2O4- — CID 4582839

IUPAC2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCc1ccc(NC(=O)C(C#N)=Cc2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)cc1C
InChIInChI=1S/C23H17ClN2O4/c1-13-3-5-17(9-14(13)2)26-22(27)16(12-25)10-18-6-8-21(30-18)15-4-7-20(24)19(11-15)23(28)29/h3-11H,1-2H3,(H,26,27)(H,28,29)/p-1
InChIKeyYCDWMHBQBXKUHW-UHFFFAOYSA-M
MW419.84 g/mol
LogP4.13
Rot. Bonds5

About 2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate

2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 4582839) has the molecular formula C23H16ClN2O4- and a molecular weight of 419.84 g/mol. Its IUPAC name is 2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID4582839
Molecular FormulaC23H16ClN2O4-
Molecular Weight419.84 g/mol
Exact Mass419.08
IUPAC Name2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCc1ccc(NC(=O)C(C#N)=Cc2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)cc1C
InChIInChI=1S/C23H17ClN2O4/c1-13-3-5-17(9-14(13)2)26-22(27)16(12-25)10-18-6-8-21(30-18)15-4-7-20(24)19(11-15)23(28)29/h3-11H,1-2H3,(H,26,27)(H,28,29)/p-1
InChIKeyYCDWMHBQBXKUHW-UHFFFAOYSA-M
XLogP4.13
TPSA106.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate 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

2-chloro-5-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 94846046
4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1356063
5-[5-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 26478655
3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1491468
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 18863626
methyl 2-chloro-4-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126002316
(E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18863293
(E)-2-cyano-N-(3,4-dichlorophenyl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863623
2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide
CID 171132338
3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
CID 3276174
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate
CID 2218040
2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1355661

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of 2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 4582839) is 2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for 2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for 2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate is Cc1ccc(NC(=O)C(C#N)=Cc2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)cc1C.
What is the InChIKey of 2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is YCDWMHBQBXKUHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H17ClN2O4/c1-13-3-5-17(9-14(13)2)26-22(27)16(12-25)10-18-6-8-21(30-18)15-4-7-20(24)19(11-15)23(28)29/h3-11H,1-2H3,(H,26,27)(H,28,29)/p-1.
What are the key properties of 2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 419.84 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 4582839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).