methyl 2-[4-[(4-bromo-2-phenylbenzimidazol-1-yl)methyl]phenyl]acetate

C23H19BrN2O2 — CID 166067413

IUPACmethyl 2-[4-[(4-bromo-2-phenylbenzimidazol-1-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Cn2c(-c3ccccc3)nc3c(Br)cccc32)cc1
InChIInChI=1S/C23H19BrN2O2/c1-28-21(27)14-16-10-12-17(13-11-16)15-26-20-9-5-8-19(24)22(20)25-23(26)18-6-3-2-4-7-18/h2-13H,14-15H2,1H3
InChIKeyZZKNGVMBZLDXBL-UHFFFAOYSA-N
MW435.32 g/mol
LogP5.23
Rot. Bonds5

About methyl 2-[4-[(4-bromo-2-phenylbenzimidazol-1-yl)methyl]phenyl]acetate

methyl 2-[4-[(4-bromo-2-phenylbenzimidazol-1-yl)methyl]phenyl]acetate (PubChem CID 166067413) has the molecular formula C23H19BrN2O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is methyl 2-[4-[(4-bromo-2-phenylbenzimidazol-1-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-bromo-2-phenylbenzimidazol-1-yl)methyl]phenyl]acetate
PubChem CID166067413
Molecular FormulaC23H19BrN2O2
Molecular Weight435.32 g/mol
Exact Mass434.06
IUPAC Namemethyl 2-[4-[(4-bromo-2-phenylbenzimidazol-1-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Cn2c(-c3ccccc3)nc3c(Br)cccc32)cc1
InChIInChI=1S/C23H19BrN2O2/c1-28-21(27)14-16-10-12-17(13-11-16)15-26-20-9-5-8-19(24)22(20)25-23(26)18-6-3-2-4-7-18/h2-13H,14-15H2,1H3
InChIKeyZZKNGVMBZLDXBL-UHFFFAOYSA-N
XLogP5.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[(4-bromo-2-phenylbenzimidazol-1-yl)methyl]phenyl]acetate 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

methyl 3-[[4-bromo-2-(3-methoxycarbonylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 166067492
2-[4-[(4-bromo-2-phenylbenzimidazol-1-yl)methyl]phenyl]ethoxy-tert-butyl-diphenylsilane
CID 166067443
methyl 1-benzyl-5-methoxy-2-phenylbenzimidazole-4-carboxylate
CID 66899503
[4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate
CID 110494122
methyl 2-(1-benzylindol-2-yl)acetate
CID 165356079
CID 172801156
CID 172801156
2-bromo-5-methyl-1-[(4-phenylphenyl)methyl]imidazole-4-carboxylic acid
CID 142503494
methyl 2-[4-[2-(3-bromo-2-methylphenoxy)ethoxy]phenyl]acetate
CID 170321803
methyl 2-[4-(3-methylphenyl)phenyl]acetate
CID 75488309
1-[(4-bromophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole
CID 17001698
carbon dioxide;methyl 2-phenylacetate
CID 159198536
methyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate
CID 148550494

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-bromo-2-phenylbenzimidazol-1-yl)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(4-bromo-2-phenylbenzimidazol-1-yl)methyl]phenyl]acetate (CID 166067413) is methyl 2-[4-[(4-bromo-2-phenylbenzimidazol-1-yl)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(4-bromo-2-phenylbenzimidazol-1-yl)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(4-bromo-2-phenylbenzimidazol-1-yl)methyl]phenyl]acetate is COC(=O)Cc1ccc(Cn2c(-c3ccccc3)nc3c(Br)cccc32)cc1.
What is the InChIKey of methyl 2-[4-[(4-bromo-2-phenylbenzimidazol-1-yl)methyl]phenyl]acetate?
The InChIKey is ZZKNGVMBZLDXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O2/c1-28-21(27)14-16-10-12-17(13-11-16)15-26-20-9-5-8-19(24)22(20)25-23(26)18-6-3-2-4-7-18/h2-13H,14-15H2,1H3.
What are the key properties of methyl 2-[4-[(4-bromo-2-phenylbenzimidazol-1-yl)methyl]phenyl]acetate?
methyl 2-[4-[(4-bromo-2-phenylbenzimidazol-1-yl)methyl]phenyl]acetate has a molecular weight of 435.32 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-bromo-2-phenylbenzimidazol-1-yl)methyl]phenyl]acetate is sourced from PubChem (CID 166067413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).