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

C21H13BrN2O4 — CID 1268983

IUPAC4-[5-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C21H13BrN2O4/c22-16-2-1-3-17(11-16)24-20(25)15(12-23)10-18-8-9-19(28-18)13-4-6-14(7-5-13)21(26)27/h1-11H,(H,24,25)(H,26,27)/b15-10+
InChIKeyRGUAQQGAUIQAAD-XNTDXEJSSA-N
MW437.25 g/mol
LogP4.95
Rot. Bonds5

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

4-[5-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (PubChem CID 1268983) has the molecular formula C21H13BrN2O4 and a molecular weight of 437.25 g/mol. Its IUPAC name is 4-[5-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
PubChem CID1268983
Molecular FormulaC21H13BrN2O4
Molecular Weight437.25 g/mol
Exact Mass436.01
IUPAC Name4-[5-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C21H13BrN2O4/c22-16-2-1-3-17(11-16)24-20(25)15(12-23)10-18-8-9-19(28-18)13-4-6-14(7-5-13)21(26)27/h1-11H,(H,24,25)(H,26,27)/b15-10+
InChIKeyRGUAQQGAUIQAAD-XNTDXEJSSA-N
XLogP4.95
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 54.95
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'}

Analyze 4-[5-[(E)-3-(3-bromoanilino)-2-cyano-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

4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 6067734
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-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1356063
4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 4264913
4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 7299730
(E)-2-cyano-N-(3-fluorophenyl)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 18863479
4-[5-[(E)-2-cyano-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326868
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
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-fluorophenyl)prop-2-enamide
CID 6092732
3-[5-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1491468

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid (CID 1268983) is 4-[5-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(E)-3-(3-bromoanilino)-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)Nc1cccc(Br)c1.
What is the InChIKey of 4-[5-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
The InChIKey is RGUAQQGAUIQAAD-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H13BrN2O4/c22-16-2-1-3-17(11-16)24-20(25)15(12-23)10-18-8-9-19(28-18)13-4-6-14(7-5-13)21(26)27/h1-11H,(H,24,25)(H,26,27)/b15-10+.
What are the key properties of 4-[5-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid?
4-[5-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid has a molecular weight of 437.25 g/mol, XLogP of 4.95, 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-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1268983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).