2-[4-[[2-(4-chlorophenyl)-4-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C36H34ClN3O4 — CID 11845103

IUPAC2-[4-[[2-(4-chlorophenyl)-4-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCN(C)C(=O)c1ccc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C36H34ClN3O4/c1-39(2)35(41)25-8-9-27(31(20-25)23-10-15-28(37)16-11-23)22-44-30-17-12-24(13-18-30)34-38-32-21-26(36(42)43)14-19-33(32)40(34)29-6-4-3-5-7-29/h8-21,29H,3-7,22H2,1-2H3,(H,42,43)
InChIKeyUXRKKYJFCINMEN-UHFFFAOYSA-N
MW608.14 g/mol
LogP8.51
Rot. Bonds8

About 2-[4-[[2-(4-chlorophenyl)-4-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[4-[[2-(4-chlorophenyl)-4-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11845103) has the molecular formula C36H34ClN3O4 and a molecular weight of 608.14 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-4-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-4-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11845103
Molecular FormulaC36H34ClN3O4
Molecular Weight608.14 g/mol
Exact Mass607.22
IUPAC Name2-[4-[[2-(4-chlorophenyl)-4-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCN(C)C(=O)c1ccc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C36H34ClN3O4/c1-39(2)35(41)25-8-9-27(31(20-25)23-10-15-28(37)16-11-23)22-44-30-17-12-24(13-18-30)34-38-32-21-26(36(42)43)14-19-33(32)40(34)29-6-4-3-5-7-29/h8-21,29H,3-7,22H2,1-2H3,(H,42,43)
InChIKeyUXRKKYJFCINMEN-UHFFFAOYSA-N
XLogP8.51
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.14
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-4-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-4-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11845103) is 2-[4-[[2-(4-chlorophenyl)-4-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-4-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-4-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CN(C)C(=O)c1ccc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-4-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is UXRKKYJFCINMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClN3O4/c1-39(2)35(41)25-8-9-27(31(20-25)23-10-15-28(37)16-11-23)22-44-30-17-12-24(13-18-30)34-38-32-21-26(36(42)43)14-19-33(32)40(34)29-6-4-3-5-7-29/h8-21,29H,3-7,22H2,1-2H3,(H,42,43).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-4-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[2-(4-chlorophenyl)-4-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 608.14 g/mol, XLogP of 8.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-4-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11845103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).