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

C34H30ClN3O4 — CID 11845100

IUPAC2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C34H30ClN3O4/c35-26-12-6-21(7-13-26)29-16-10-23(32(36)39)18-25(29)20-42-28-14-8-22(9-15-28)33-37-30-19-24(34(40)41)11-17-31(30)38(33)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H2,36,39)(H,40,41)
InChIKeyORBOWDVLFIJQRM-UHFFFAOYSA-N
MW580.08 g/mol
LogP7.91
Rot. Bonds8

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

2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11845100) has the molecular formula C34H30ClN3O4 and a molecular weight of 580.08 g/mol. Its IUPAC name is 2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11845100
Molecular FormulaC34H30ClN3O4
Molecular Weight580.08 g/mol
Exact Mass579.19
IUPAC Name2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C34H30ClN3O4/c35-26-12-6-21(7-13-26)29-16-10-23(32(36)39)18-25(29)20-42-28-14-8-22(9-15-28)33-37-30-19-24(34(40)41)11-17-31(30)38(33)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H2,36,39)(H,40,41)
InChIKeyORBOWDVLFIJQRM-UHFFFAOYSA-N
XLogP7.91
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.08
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11845100) is 2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is NC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is ORBOWDVLFIJQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN3O4/c35-26-12-6-21(7-13-26)29-16-10-23(32(36)39)18-25(29)20-42-28-14-8-22(9-15-28)33-37-30-19-24(34(40)41)11-17-31(30)38(33)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H2,36,39)(H,40,41).
What are the key properties of 2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 580.08 g/mol, XLogP of 7.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-carbamoyl-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11845100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).