4-[5-chloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid

C20H20Cl2N2O2 — CID 14953084

IUPAC4-[5-chloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl2N2O2/c1-20(2,11-19(25)26)10-18-23-16-9-15(22)7-8-17(16)24(18)12-13-3-5-14(21)6-4-13/h3-9H,10-12H2,1-2H3,(H,25,26)
InChIKeyPHASCUSFBYSGGX-UHFFFAOYSA-N
MW391.30 g/mol
LogP5.43
Rot. Bonds6

About 4-[5-chloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid

4-[5-chloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 14953084) has the molecular formula C20H20Cl2N2O2 and a molecular weight of 391.30 g/mol. Its IUPAC name is 4-[5-chloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[5-chloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID14953084
Molecular FormulaC20H20Cl2N2O2
Molecular Weight391.30 g/mol
Exact Mass390.09
IUPAC Name4-[5-chloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2cc(Cl)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl2N2O2/c1-20(2,11-19(25)26)10-18-23-16-9-15(22)7-8-17(16)24(18)12-13-3-5-14(21)6-4-13/h3-9H,10-12H2,1-2H3,(H,25,26)
InChIKeyPHASCUSFBYSGGX-UHFFFAOYSA-N
XLogP5.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.30
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[5-chloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid (CID 14953084) is 4-[5-chloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[5-chloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[5-chloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nc2cc(Cl)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[5-chloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is PHASCUSFBYSGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2/c1-20(2,11-19(25)26)10-18-23-16-9-15(22)7-8-17(16)24(18)12-13-3-5-14(21)6-4-13/h3-9H,10-12H2,1-2H3,(H,25,26).
What are the key properties of 4-[5-chloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
4-[5-chloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 391.30 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 14953084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).