2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)-4-phenylbutane-1,4-dione

C23H17BrN2O2 — CID 17466454

IUPAC2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)-4-phenylbutane-1,4-dione
SMILESO=C(CC(C(=O)c1ccc(Br)cc1)c1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C23H17BrN2O2/c24-17-12-10-16(11-13-17)22(28)18(14-21(27)15-6-2-1-3-7-15)23-25-19-8-4-5-9-20(19)26-23/h1-13,18H,14H2,(H,25,26)
InChIKeyYTIVAFWBAOBASC-UHFFFAOYSA-N
MW433.31 g/mol
LogP5.56
Rot. Bonds6

About 2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)-4-phenylbutane-1,4-dione

2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)-4-phenylbutane-1,4-dione (PubChem CID 17466454) has the molecular formula C23H17BrN2O2 and a molecular weight of 433.31 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)-4-phenylbutane-1,4-dione
PubChem CID17466454
Molecular FormulaC23H17BrN2O2
Molecular Weight433.31 g/mol
Exact Mass432.05
IUPAC Name2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)-4-phenylbutane-1,4-dione
SMILESO=C(CC(C(=O)c1ccc(Br)cc1)c1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C23H17BrN2O2/c24-17-12-10-16(11-13-17)22(28)18(14-21(27)15-6-2-1-3-7-15)23-25-19-8-4-5-9-20(19)26-23/h1-13,18H,14H2,(H,25,26)
InChIKeyYTIVAFWBAOBASC-UHFFFAOYSA-N
XLogP5.56
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)-4-phenylbutane-1,4-dione 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-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-bromophenyl)acetamide
CID 4877413
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-bromophenyl)acetamide
CID 18116415
[(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate
CID 126341294
N-[(1S)-1-(1H-benzimidazol-2-yl)propyl]-4-oxo-4-phenylbutanamide
CID 95175043
(2S)-2-(1H-benzimidazol-2-yl)-2-phenylacetamide
CID 69341417
3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 2828965
(2R,3S)-3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 785137
3-acetamido-3-(1H-benzimidazol-2-yl)propanoic acid
CID 142267067
bis(1H-benzimidazol-2-yl)methanol
CID 3747179
2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid
CID 57069961
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)-4-phenylbutane-1,4-dione?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)-4-phenylbutane-1,4-dione (CID 17466454) is 2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)-4-phenylbutane-1,4-dione.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)-4-phenylbutane-1,4-dione?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)-4-phenylbutane-1,4-dione is O=C(CC(C(=O)c1ccc(Br)cc1)c1nc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)-4-phenylbutane-1,4-dione?
The InChIKey is YTIVAFWBAOBASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O2/c24-17-12-10-16(11-13-17)22(28)18(14-21(27)15-6-2-1-3-7-15)23-25-19-8-4-5-9-20(19)26-23/h1-13,18H,14H2,(H,25,26).
What are the key properties of 2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)-4-phenylbutane-1,4-dione?
2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)-4-phenylbutane-1,4-dione has a molecular weight of 433.31 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)-4-phenylbutane-1,4-dione is sourced from PubChem (CID 17466454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).