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

C20H19Cl3N2O2 — CID 14953092

IUPAC4-[5-chloro-1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2cc(Cl)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H19Cl3N2O2/c1-20(2,10-19(26)27)9-18-24-16-8-13(21)4-6-17(16)25(18)11-12-3-5-14(22)15(23)7-12/h3-8H,9-11H2,1-2H3,(H,26,27)
InChIKeyKFXJTWVHGBQEEF-UHFFFAOYSA-N
MW425.74 g/mol
LogP6.09
Rot. Bonds6

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

4-[5-chloro-1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 14953092) has the molecular formula C20H19Cl3N2O2 and a molecular weight of 425.74 g/mol. Its IUPAC name is 4-[5-chloro-1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[5-chloro-1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID14953092
Molecular FormulaC20H19Cl3N2O2
Molecular Weight425.74 g/mol
Exact Mass424.05
IUPAC Name4-[5-chloro-1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2cc(Cl)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H19Cl3N2O2/c1-20(2,10-19(26)27)9-18-24-16-8-13(21)4-6-17(16)25(18)11-12-3-5-14(22)15(23)7-12/h3-8H,9-11H2,1-2H3,(H,26,27)
InChIKeyKFXJTWVHGBQEEF-UHFFFAOYSA-N
XLogP6.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.74
LogP ≤ 56.09
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-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[5-chloro-1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid (CID 14953092) is 4-[5-chloro-1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[5-chloro-1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[5-chloro-1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nc2cc(Cl)ccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[5-chloro-1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is KFXJTWVHGBQEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N2O2/c1-20(2,10-19(26)27)9-18-24-16-8-13(21)4-6-17(16)25(18)11-12-3-5-14(22)15(23)7-12/h3-8H,9-11H2,1-2H3,(H,26,27).
What are the key properties of 4-[5-chloro-1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid?
4-[5-chloro-1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 425.74 g/mol, XLogP of 6.09, 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-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 14953092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).