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

C33H28Cl2N2O3 — CID 10144617

IUPAC2-[4-[bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIInChI=1S/C33H28Cl2N2O3/c34-25-13-6-21(7-14-25)31(22-8-15-26(35)16-9-22)40-28-17-10-23(11-18-28)32-36-29-20-24(33(38)39)12-19-30(29)37(32)27-4-2-1-3-5-27/h6-20,27,31H,1-5H2,(H,38,39)
InChIKeyWNSMZMHDKIJOKD-UHFFFAOYSA-N
MW571.50 g/mol
LogP9.38
Rot. Bonds7

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

2-[4-[bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 10144617) has the molecular formula C33H28Cl2N2O3 and a molecular weight of 571.50 g/mol. Its IUPAC name is 2-[4-[bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID10144617
Molecular FormulaC33H28Cl2N2O3
Molecular Weight571.50 g/mol
Exact Mass570.15
IUPAC Name2-[4-[bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIInChI=1S/C33H28Cl2N2O3/c34-25-13-6-21(7-14-25)31(22-8-15-26(35)16-9-22)40-28-17-10-23(11-18-28)32-36-29-20-24(33(38)39)12-19-30(29)37(32)27-4-2-1-3-5-27/h6-20,27,31H,1-5H2,(H,38,39)
InChIKeyWNSMZMHDKIJOKD-UHFFFAOYSA-N
XLogP9.38
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.50
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Jtk-109
CID 11686018
2-(4-{[1-(4-Chlorobenzyl)piperidin-4-Yl]methoxy}phenyl)-1h-Benzimidazole-5-Carboxamide
CID 11518511
Safiglipron
CID 166094939
4-{(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylethoxy}-3-Fluorobenzoic Acid
CID 126962415
4-{(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylethoxy}benzoic Acid
CID 126962416
2-[4-[[3-(2,6-Dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-3-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 156011737
3-(Cyclohexylmethyl)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 156012806
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 10144617) is 2-[4-[bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc1)n2C1CCCCC1.
What is the InChIKey of 2-[4-[bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is WNSMZMHDKIJOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N2O3/c34-25-13-6-21(7-14-25)31(22-8-15-26(35)16-9-22)40-28-17-10-23(11-18-28)32-36-29-20-24(33(38)39)12-19-30(29)37(32)27-4-2-1-3-5-27/h6-20,27,31H,1-5H2,(H,38,39).
What are the key properties of 2-[4-[bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 571.50 g/mol, XLogP of 9.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 10144617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).