(E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid

C17H13N3O3 — CID 6032890

IUPAC(E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H13N3O3/c21-15(9-10-16(22)23)18-12-7-5-11(6-8-12)17-19-13-3-1-2-4-14(13)20-17/h1-10H,(H,18,21)(H,19,20)(H,22,23)/b10-9+
InChIKeyKJHUTJYWZCHEAG-MDZDMXLPSA-N
MW307.31 g/mol
LogP2.81
Rot. Bonds4

About (E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid

(E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid (PubChem CID 6032890) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is (E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid
PubChem CID6032890
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name(E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H13N3O3/c21-15(9-10-16(22)23)18-12-7-5-11(6-8-12)17-19-13-3-1-2-4-14(13)20-17/h1-10H,(H,18,21)(H,19,20)(H,22,23)/b10-9+
InChIKeyKJHUTJYWZCHEAG-MDZDMXLPSA-N
XLogP2.81
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic 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

N-[4-(1H-benzimidazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 3299542
4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid
CID 767937
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 2479214
N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide
CID 101392453
N-[4-(1H-benzimidazol-2-yl)phenyl]-2,2,2-trichloroacetamide
CID 1348553
(E)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 55555607
methyl 5-[4-(1H-benzimidazol-2-yl)anilino]-5-oxopentanoate
CID 118717470
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-bromobenzamide
CID 3011124
4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate
CID 3680939
trans-(1S,2S)-N-[4-(1H-benzimidazol-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 40820911
1-(4-acetylphenyl)-3-[4-(1H-benzimidazol-2-yl)phenyl]thiourea
CID 2393320
N-[4-(1H-benzimidazol-2-yl)phenyl]cyclohexanecarboxamide
CID 2465476

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid (CID 6032890) is (E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of (E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is KJHUTJYWZCHEAG-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H13N3O3/c21-15(9-10-16(22)23)18-12-7-5-11(6-8-12)17-19-13-3-1-2-4-14(13)20-17/h1-10H,(H,18,21)(H,19,20)(H,22,23)/b10-9+.
What are the key properties of (E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid?
(E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 307.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6032890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).