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

C21H24N2O3 — CID 14953103

IUPAC4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(Cn2c(CC(C)(C)CC(=O)O)nc3ccccc32)cc1
InChIInChI=1S/C21H24N2O3/c1-21(2,13-20(24)25)12-19-22-17-6-4-5-7-18(17)23(19)14-15-8-10-16(26-3)11-9-15/h4-11H,12-14H2,1-3H3,(H,24,25)
InChIKeyPSXRKZYICVBJMW-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.14
Rot. Bonds7

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

4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 14953103) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID14953103
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCOc1ccc(Cn2c(CC(C)(C)CC(=O)O)nc3ccccc32)cc1
InChIInChI=1S/C21H24N2O3/c1-21(2,13-20(24)25)12-19-22-17-6-4-5-7-18(17)23(19)14-15-8-10-16(26-3)11-9-15/h4-11H,12-14H2,1-3H3,(H,24,25)
InChIKeyPSXRKZYICVBJMW-UHFFFAOYSA-N
XLogP4.14
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid (CID 14953103) is 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid is COc1ccc(Cn2c(CC(C)(C)CC(=O)O)nc3ccccc32)cc1.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is PSXRKZYICVBJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-21(2,13-20(24)25)12-19-22-17-6-4-5-7-18(17)23(19)14-15-8-10-16(26-3)11-9-15/h4-11H,12-14H2,1-3H3,(H,24,25).
What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 352.43 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 14953103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).