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

C34H28ClN3O3 — CID 10303157

IUPAC2-[4-[[2-(4-chlorophenyl)-5-cyanophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C34H28ClN3O3/c35-27-12-7-23(8-13-27)30-16-6-22(20-36)18-26(30)21-41-29-14-9-24(10-15-29)33-37-31-19-25(34(39)40)11-17-32(31)38(33)28-4-2-1-3-5-28/h6-19,28H,1-5,21H2,(H,39,40)
InChIKeyBIVLRDSXNRHMAT-UHFFFAOYSA-N
MW562.07 g/mol
LogP8.68
Rot. Bonds7

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

2-[4-[[2-(4-chlorophenyl)-5-cyanophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 10303157) has the molecular formula C34H28ClN3O3 and a molecular weight of 562.07 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-cyanophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-cyanophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID10303157
Molecular FormulaC34H28ClN3O3
Molecular Weight562.07 g/mol
Exact Mass561.18
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-cyanophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C34H28ClN3O3/c35-27-12-7-23(8-13-27)30-16-6-22(20-36)18-26(30)21-41-29-14-9-24(10-15-29)33-37-31-19-25(34(39)40)11-17-32(31)38(33)28-4-2-1-3-5-28/h6-19,28H,1-5,21H2,(H,39,40)
InChIKeyBIVLRDSXNRHMAT-UHFFFAOYSA-N
XLogP8.68
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.07
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Jtk-109
CID 11686018
Naperiglipron
CID 155433819
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
2-[4-[[2-(4-Chlorophenyl)-5-methoxy-phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 504693
2-[4-[[2-(4-Chlorophenyl)-5-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 513150
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
2-[4-[[2-(4-Chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10122014
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
2-[4-(Biphenyl-2-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10141859
2-[4-[[5-Chloro-2-(p-tolyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10143976
2-[4-[Bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10144617
2-[4-[[5-Chloro-2-(3-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10144618

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-cyanophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-cyanophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 10303157) is 2-[4-[[2-(4-chlorophenyl)-5-cyanophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-cyanophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-cyanophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is N#Cc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-cyanophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is BIVLRDSXNRHMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClN3O3/c35-27-12-7-23(8-13-27)30-16-6-22(20-36)18-26(30)21-41-29-14-9-24(10-15-29)33-37-31-19-25(34(39)40)11-17-32(31)38(33)28-4-2-1-3-5-28/h6-19,28H,1-5,21H2,(H,39,40).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-cyanophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[2-(4-chlorophenyl)-5-cyanophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 562.07 g/mol, XLogP of 8.68, 7 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)-5-cyanophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 10303157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).