2-chloro-5-[5-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

C20H13ClN2O5 — CID 1269164

IUPAC2-chloro-5-[5-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)C(=O)NCc1ccco1
InChIInChI=1S/C20H13ClN2O5/c21-17-5-3-12(9-16(17)20(25)26)18-6-4-14(28-18)8-13(10-22)19(24)23-11-15-2-1-7-27-15/h1-9H,11H2,(H,23,24)(H,25,26)/b13-8+
InChIKeyJXZHZIUSFSDRIQ-MDWZMJQESA-N
MW396.79 g/mol
LogP4.11
Rot. Bonds6

About 2-chloro-5-[5-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (PubChem CID 1269164) has the molecular formula C20H13ClN2O5 and a molecular weight of 396.79 g/mol. Its IUPAC name is 2-chloro-5-[5-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
PubChem CID1269164
Molecular FormulaC20H13ClN2O5
Molecular Weight396.79 g/mol
Exact Mass396.05
IUPAC Name2-chloro-5-[5-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)C(=O)NCc1ccco1
InChIInChI=1S/C20H13ClN2O5/c21-17-5-3-12(9-16(17)20(25)26)18-6-4-14(28-18)8-13(10-22)19(24)23-11-15-2-1-7-27-15/h1-9H,11H2,(H,23,24)(H,25,26)/b13-8+
InChIKeyJXZHZIUSFSDRIQ-MDWZMJQESA-N
XLogP4.11
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.79
LogP ≤ 54.11
H-Bond Donors ≤ 52
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-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]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

(Z)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 6369988
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 1356049
ethyl 4-[5-[(Z)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6384498
2-chloro-5-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 94846046
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]benzoic acid
CID 51667245
2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 21234250
(E)-2-cyano-N-(furan-2-ylmethyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 6531422
2-cyano-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 789481
(Z)-2-cyano-3-(3,4-dichloroanilino)-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863270
2-chloro-5-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 3354345
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoate
CID 2218040
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863351

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (CID 1269164) is 2-chloro-5-[5-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is N#C/C(=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)C(=O)NCc1ccco1.
What is the InChIKey of 2-chloro-5-[5-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The InChIKey is JXZHZIUSFSDRIQ-MDWZMJQESA-N. The full InChI is InChI=1S/C20H13ClN2O5/c21-17-5-3-12(9-16(17)20(25)26)18-6-4-14(28-18)8-13(10-22)19(24)23-11-15-2-1-7-27-15/h1-9H,11H2,(H,23,24)(H,25,26)/b13-8+.
What are the key properties of 2-chloro-5-[5-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid has a molecular weight of 396.79 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1269164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).