(E)-3-(1H-benzimidazol-2-yl)-4-hydroxy-4-phenylbut-3-en-2-one

C17H14N2O2 — CID 135474164

IUPAC(E)-3-(1H-benzimidazol-2-yl)-4-hydroxy-4-phenylbut-3-en-2-one
SMILESCC(=O)/C(=C(/O)c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H14N2O2/c1-11(20)15(16(21)12-7-3-2-4-8-12)17-18-13-9-5-6-10-14(13)19-17/h2-10,21H,1H3,(H,18,19)/b16-15-
InChIKeyUQNKSZXIMGPZFN-NXVVXOECSA-N
MW278.31 g/mol
LogP3.58
Rot. Bonds3

About (E)-3-(1H-benzimidazol-2-yl)-4-hydroxy-4-phenylbut-3-en-2-one

(E)-3-(1H-benzimidazol-2-yl)-4-hydroxy-4-phenylbut-3-en-2-one (PubChem CID 135474164) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is (E)-3-(1H-benzimidazol-2-yl)-4-hydroxy-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(1H-benzimidazol-2-yl)-4-hydroxy-4-phenylbut-3-en-2-one
PubChem CID135474164
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name(E)-3-(1H-benzimidazol-2-yl)-4-hydroxy-4-phenylbut-3-en-2-one
SMILESCC(=O)/C(=C(/O)c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H14N2O2/c1-11(20)15(16(21)12-7-3-2-4-8-12)17-18-13-9-5-6-10-14(13)19-17/h2-10,21H,1H3,(H,18,19)/b16-15-
InChIKeyUQNKSZXIMGPZFN-NXVVXOECSA-N
XLogP3.58
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(1H-benzimidazol-2-yl)-4-hydroxy-4-phenylbut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-benzimidazol-2-yl)-4-hydroxy-4-phenylbut-3-en-2-one?
The IUPAC name of (E)-3-(1H-benzimidazol-2-yl)-4-hydroxy-4-phenylbut-3-en-2-one (CID 135474164) is (E)-3-(1H-benzimidazol-2-yl)-4-hydroxy-4-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-3-(1H-benzimidazol-2-yl)-4-hydroxy-4-phenylbut-3-en-2-one?
The canonical SMILES for (E)-3-(1H-benzimidazol-2-yl)-4-hydroxy-4-phenylbut-3-en-2-one is CC(=O)/C(=C(/O)c1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-3-(1H-benzimidazol-2-yl)-4-hydroxy-4-phenylbut-3-en-2-one?
The InChIKey is UQNKSZXIMGPZFN-NXVVXOECSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-11(20)15(16(21)12-7-3-2-4-8-12)17-18-13-9-5-6-10-14(13)19-17/h2-10,21H,1H3,(H,18,19)/b16-15-.
What are the key properties of (E)-3-(1H-benzimidazol-2-yl)-4-hydroxy-4-phenylbut-3-en-2-one?
(E)-3-(1H-benzimidazol-2-yl)-4-hydroxy-4-phenylbut-3-en-2-one has a molecular weight of 278.31 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-benzimidazol-2-yl)-4-hydroxy-4-phenylbut-3-en-2-one is sourced from PubChem (CID 135474164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).