4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate

C21H13N2O4- — CID 7299730

IUPAC4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESN#C/C(=C\c1ccc(-c2ccc(C(=O)[O-])cc2)o1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H14N2O4/c22-13-16(20(24)23-17-4-2-1-3-5-17)12-18-10-11-19(27-18)14-6-8-15(9-7-14)21(25)26/h1-12H,(H,23,24)(H,25,26)/p-1/b16-12+
InChIKeyIZEUVKTXARAZPL-FOWTUZBSSA-M
MW357.35 g/mol
LogP2.86
Rot. Bonds5

About 4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate

4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 7299730) has the molecular formula C21H13N2O4- and a molecular weight of 357.35 g/mol. Its IUPAC name is 4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID7299730
Molecular FormulaC21H13N2O4-
Molecular Weight357.35 g/mol
Exact Mass357.09
IUPAC Name4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESN#C/C(=C\c1ccc(-c2ccc(C(=O)[O-])cc2)o1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H14N2O4/c22-13-16(20(24)23-17-4-2-1-3-5-17)12-18-10-11-19(27-18)14-6-8-15(9-7-14)21(25)26/h1-12H,(H,23,24)(H,25,26)/p-1/b16-12+
InChIKeyIZEUVKTXARAZPL-FOWTUZBSSA-M
XLogP2.86
TPSA106.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.86
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'}

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Related Compounds

4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 6067734
3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 796826
(E)-2-cyano-3-[5-(4-fluorophenyl)furan-2-yl]-N-phenylprop-2-enamide
CID 18863272
4-[5-[(E)-3-(4-carboxyanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326893
4-[5-[2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 2874734
4-[5-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1268983
2-cyano-N-(4-sulfamoylphenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
CID 3137858
(E)-2-cyano-N-(3-fluorophenyl)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 18863479
(E)-2-cyano-N-(3,4-dichlorophenyl)-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 18863623
3-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-4-chlorobenzoic acid
CID 2023624
4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1269200
4-[5-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 7782613

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of 4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 7299730) is 4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for 4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for 4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate is N#C/C(=C\c1ccc(-c2ccc(C(=O)[O-])cc2)o1)C(=O)Nc1ccccc1.
What is the InChIKey of 4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is IZEUVKTXARAZPL-FOWTUZBSSA-M. The full InChI is InChI=1S/C21H14N2O4/c22-13-16(20(24)23-17-4-2-1-3-5-17)12-18-10-11-19(27-18)14-6-8-15(9-7-14)21(25)26/h1-12H,(H,23,24)(H,25,26)/p-1/b16-12+.
What are the key properties of 4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate?
4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 357.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 7299730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).