2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid

C32H26Cl2FN3O4 — CID 154996059

IUPAC2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
SMILESCCCC(NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3cc(OC)c(F)cc3[nH]2)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C32H26Cl2FN3O4/c1-3-5-25(17-8-11-19(33)12-9-17)38-31(39)18-10-13-20(22(14-18)32(40)41)29-21(6-4-7-23(29)34)30-36-26-15-24(35)28(42-2)16-27(26)37-30/h4,6-16,25H,3,5H2,1-2H3,(H,36,37)(H,38,39)(H,40,41)
InChIKeyFJOPQDRSQUCGPJ-UHFFFAOYSA-N
MW606.48 g/mol
LogP8.32
Rot. Bonds9

About 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid

2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid (PubChem CID 154996059) has the molecular formula C32H26Cl2FN3O4 and a molecular weight of 606.48 g/mol. Its IUPAC name is 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
PubChem CID154996059
Molecular FormulaC32H26Cl2FN3O4
Molecular Weight606.48 g/mol
Exact Mass605.13
IUPAC Name2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
SMILESCCCC(NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3cc(OC)c(F)cc3[nH]2)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C32H26Cl2FN3O4/c1-3-5-25(17-8-11-19(33)12-9-17)38-31(39)18-10-13-20(22(14-18)32(40)41)29-21(6-4-7-23(29)34)30-36-26-15-24(35)28(42-2)16-27(26)37-30/h4,6-16,25H,3,5H2,1-2H3,(H,36,37)(H,38,39)(H,40,41)
InChIKeyFJOPQDRSQUCGPJ-UHFFFAOYSA-N
XLogP8.32
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.48
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid (CID 154996059) is 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid is CCCC(NC(=O)c1ccc(-c2c(Cl)cccc2-c2nc3cc(OC)c(F)cc3[nH]2)c(C(=O)O)c1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid?
The InChIKey is FJOPQDRSQUCGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26Cl2FN3O4/c1-3-5-25(17-8-11-19(33)12-9-17)38-31(39)18-10-13-20(22(14-18)32(40)41)29-21(6-4-7-23(29)34)30-36-26-15-24(35)28(42-2)16-27(26)37-30/h4,6-16,25H,3,5H2,1-2H3,(H,36,37)(H,38,39)(H,40,41).
What are the key properties of 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid?
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid has a molecular weight of 606.48 g/mol, XLogP of 8.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid is sourced from PubChem (CID 154996059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).