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

C35H32ClN3O4 — CID 10122014

IUPAC2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C35H32ClN3O4/c1-37-34(40)24-11-17-30(22-7-13-27(36)14-8-22)26(19-24)21-43-29-15-9-23(10-16-29)33-38-31-20-25(35(41)42)12-18-32(31)39(33)28-5-3-2-4-6-28/h7-20,28H,2-6,21H2,1H3,(H,37,40)(H,41,42)
InChIKeyCDLAJHCAPWVRPT-UHFFFAOYSA-N
MW594.11 g/mol
LogP8.17
Rot. Bonds8

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

2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 10122014) has the molecular formula C35H32ClN3O4 and a molecular weight of 594.11 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID10122014
Molecular FormulaC35H32ClN3O4
Molecular Weight594.11 g/mol
Exact Mass593.21
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C35H32ClN3O4/c1-37-34(40)24-11-17-30(22-7-13-27(36)14-8-22)26(19-24)21-43-29-15-9-23(10-16-29)33-38-31-20-25(35(41)42)12-18-32(31)39(33)28-5-3-2-4-6-28/h7-20,28H,2-6,21H2,1H3,(H,37,40)(H,41,42)
InChIKeyCDLAJHCAPWVRPT-UHFFFAOYSA-N
XLogP8.17
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.11
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 10122014) is 2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is CDLAJHCAPWVRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN3O4/c1-37-34(40)24-11-17-30(22-7-13-27(36)14-8-22)26(19-24)21-43-29-15-9-23(10-16-29)33-38-31-20-25(35(41)42)12-18-32(31)39(33)28-5-3-2-4-6-28/h7-20,28H,2-6,21H2,1H3,(H,37,40)(H,41,42).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 594.11 g/mol, XLogP of 8.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 10122014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).