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

C21H14N2O4 — CID 6067734

IUPAC4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
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)/b16-12+
InChIKeyIZEUVKTXARAZPL-FOWTUZBSSA-N
MW358.35 g/mol
LogP4.19
Rot. Bonds5

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

4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (PubChem CID 6067734) has the molecular formula C21H14N2O4 and a molecular weight of 358.35 g/mol. Its IUPAC name is 4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
PubChem CID6067734
Molecular FormulaC21H14N2O4
Molecular Weight358.35 g/mol
Exact Mass358.10
IUPAC Name4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
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)/b16-12+
InChIKeyIZEUVKTXARAZPL-FOWTUZBSSA-N
XLogP4.19
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.19
H-Bond Donors ≤ 52
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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Launch Full Analysis

Related Compounds

4-[5-[(E)-3-(4-carboxyanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326893
4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 7299730
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
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-[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
4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 4264913
4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326868
4-[5-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 93071049
4-[5-[(E)-3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1356063

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (CID 6067734) is 4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid 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]benzoic acid?
The InChIKey is IZEUVKTXARAZPL-FOWTUZBSSA-N. 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)/b16-12+.
What are the key properties of 4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid has a molecular weight of 358.35 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]benzoic acid is sourced from PubChem (CID 6067734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).