4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid

C20H21BrN2O2 — CID 14953104

IUPAC4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O2/c1-20(2,12-19(24)25)11-18-22-16-5-3-4-6-17(16)23(18)13-14-7-9-15(21)10-8-14/h3-10H,11-13H2,1-2H3,(H,24,25)
InChIKeyASDOMWATTDEAHB-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.89
Rot. Bonds6

About 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid

4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 14953104) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID14953104
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O2/c1-20(2,12-19(24)25)11-18-22-16-5-3-4-6-17(16)23(18)13-14-7-9-15(21)10-8-14/h3-10H,11-13H2,1-2H3,(H,24,25)
InChIKeyASDOMWATTDEAHB-UHFFFAOYSA-N
XLogP4.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-Bromophenyl)methyl]-2-methylbenzimidazole
CID 743662
4-[1-(4-Chloro-benzyl)-5-fluoro-1H-benzoimidazol-2-yl]-3,3-dimethyl-butyric acid
CID 14953072
{1-[1-(4-Chloro-benzyl)-5-fluoro-1H-benzoimidazol-2-ylmethyl]-cyclopropyl}-acetic acid
CID 14953073
4-[1-(4-Chloro-benzyl)-1H-benzoimidazol-2-yl]-3,3-dimethyl-butyric acid
CID 14953078
3-[1-(4-Chloro-benzyl)-1H-benzoimidazol-2-ylmethyl]-3-ethyl-pentanoic acid
CID 14953080
4-[5-Chloro-1-(4-chloro-benzyl)-1H-benzoimidazol-2-yl]-3,3-dimethyl-butyric acid
CID 14953084
4-[5-Fluoro-1-(4-methylsulfanyl-benzyl)-1H-benzoimidazol-2-yl]-3,3-dimethyl-butyric acid
CID 14953087
4-[1-(4-Bromo-2-fluoro-benzyl)-5-fluoro-1H-benzoimidazol-2-yl]-3,3-dimethyl-butyric acid
CID 14953088
4-[1-(4-Bromo-benzyl)-5-fluoro-1H-benzoimidazol-2-yl]-3,3-dimethyl-butyric acid
CID 14953089
4-[1-(4-Bromo-benzyl)-5-chloro-1H-benzoimidazol-2-yl]-3,3-dimethyl-butyric acid
CID 14953096
3,3-Dimethyl-4-[1-(4-nitro-benzyl)-1H-benzoimidazol-2-yl]-butyric acid
CID 14953106
4-[1-(4-Bromo-2-fluoro-benzyl)-1H-benzoimidazol-2-yl]-3,3-dimethyl-butyric acid
CID 14953108

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid (CID 14953104) is 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccc(Br)cc1.
What is the InChIKey of 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is ASDOMWATTDEAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-20(2,12-19(24)25)11-18-22-16-5-3-4-6-17(16)23(18)13-14-7-9-15(21)10-8-14/h3-10H,11-13H2,1-2H3,(H,24,25).
What are the key properties of 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 401.30 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 14953104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).