1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one

C24H16F2N2O3 — CID 152746057

IUPAC1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one
SMILESCC(=O)c1cccc(C(=O)C(=C(O)c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C24H16F2N2O3/c1-13(29)14-5-4-6-15(9-14)22(30)21(23(31)16-10-17(25)12-18(26)11-16)24-27-19-7-2-3-8-20(19)28-24/h2-12,31H,1H3,(H,27,28)
InChIKeyBSCAFTGMRZKINQ-UHFFFAOYSA-N
MW418.40 g/mol
LogP5.35
Rot. Bonds5

About 1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one

1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one (PubChem CID 152746057) has the molecular formula C24H16F2N2O3 and a molecular weight of 418.40 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one.

Molecular Properties

Compound Name1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one
PubChem CID152746057
Molecular FormulaC24H16F2N2O3
Molecular Weight418.40 g/mol
Exact Mass418.11
IUPAC Name1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one
SMILESCC(=O)c1cccc(C(=O)C(=C(O)c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C24H16F2N2O3/c1-13(29)14-5-4-6-15(9-14)22(30)21(23(31)16-10-17(25)12-18(26)11-16)24-27-19-7-2-3-8-20(19)28-24/h2-12,31H,1H3,(H,27,28)
InChIKeyBSCAFTGMRZKINQ-UHFFFAOYSA-N
XLogP5.35
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.40
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one 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

3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid
CID 152763372
(E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one
CID 135962001
2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one
CID 152777411
1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea
CID 152744628
2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 152751441
N-(3-acetylphenyl)-1H-benzimidazole-2-carboxamide
CID 110468819
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide
CID 135731821
(Z)-2-(1H-benzimidazol-2-yl)-1-(3-fluorophenyl)-3-hydroxy-3-[3-(2-methoxy-1,3-dioxolan-4-yl)phenyl]prop-2-en-1-one
CID 135461284
(E)-2-(1H-benzimidazol-2-yl)-3-[3-[2-(1,2-dihydroxyethyl)-1,3-dioxolan-4-yl]phenyl]-1-(3-fluorophenyl)-3-hydroxyprop-2-en-1-one
CID 135962008
2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one
CID 152755136
2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride
CID 157182034
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one?
The IUPAC name of 1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one (CID 152746057) is 1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one.
What is the SMILES notation for 1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one?
The canonical SMILES for 1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one is CC(=O)c1cccc(C(=O)C(=C(O)c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one?
The InChIKey is BSCAFTGMRZKINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N2O3/c1-13(29)14-5-4-6-15(9-14)22(30)21(23(31)16-10-17(25)12-18(26)11-16)24-27-19-7-2-3-8-20(19)28-24/h2-12,31H,1H3,(H,27,28).
What are the key properties of 1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one?
1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one has a molecular weight of 418.40 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one is sourced from PubChem (CID 152746057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).