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

C22H15BrN2O4 — CID 1363825

IUPAC3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccc(/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)o1
InChIInChI=1S/C22H15BrN2O4/c1-13-18(3-2-4-19(13)22(27)28)20-10-9-17(29-20)11-14(12-24)21(26)25-16-7-5-15(23)6-8-16/h2-11H,1H3,(H,25,26)(H,27,28)/b14-11-
InChIKeyVRRSGJQZLXRSOJ-KAMYIIQDSA-N
MW451.28 g/mol
LogP5.26
Rot. Bonds5

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

3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid (PubChem CID 1363825) has the molecular formula C22H15BrN2O4 and a molecular weight of 451.28 g/mol. Its IUPAC name is 3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
PubChem CID1363825
Molecular FormulaC22H15BrN2O4
Molecular Weight451.28 g/mol
Exact Mass450.02
IUPAC Name3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccc(/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)o1
InChIInChI=1S/C22H15BrN2O4/c1-13-18(3-2-4-19(13)22(27)28)20-10-9-17(29-20)11-14(12-24)21(26)25-16-7-5-15(23)6-8-16/h2-11H,1H3,(H,25,26)(H,27,28)/b14-11-
InChIKeyVRRSGJQZLXRSOJ-KAMYIIQDSA-N
XLogP5.26
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.28
LogP ≤ 55.26
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 3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic 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

2-[5-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1269175
3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
CID 7333381
3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
CID 6085751
2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1355661
methyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 2713030
(Z)-N-(4-bromophenyl)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]prop-2-enamide
CID 126028720
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 1352213
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2188253
(E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 18863386
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-(4-carboxyanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 45326893
(E)-2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-ethylphenyl)prop-2-enamide
CID 6305159

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid?
The IUPAC name of 3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid (CID 1363825) is 3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-c1ccc(/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)o1.
What is the InChIKey of 3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid?
The InChIKey is VRRSGJQZLXRSOJ-KAMYIIQDSA-N. The full InChI is InChI=1S/C22H15BrN2O4/c1-13-18(3-2-4-19(13)22(27)28)20-10-9-17(29-20)11-14(12-24)21(26)25-16-7-5-15(23)6-8-16/h2-11H,1H3,(H,25,26)(H,27,28)/b14-11-.
What are the key properties of 3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid?
3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid has a molecular weight of 451.28 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 1363825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).