2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C32H28ClN3O3 — CID 11845264

IUPAC2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cccnc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIInChI=1S/C32H28ClN3O3/c33-25-13-8-21(9-14-25)30-24(5-4-18-34-30)20-39-27-15-10-22(11-16-27)31-35-28-19-23(32(37)38)12-17-29(28)36(31)26-6-2-1-3-7-26/h4-5,8-19,26H,1-3,6-7,20H2,(H,37,38)
InChIKeyWCRPMXRVEWRLMT-UHFFFAOYSA-N
MW538.05 g/mol
LogP8.20
Rot. Bonds7

About 2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11845264) has the molecular formula C32H28ClN3O3 and a molecular weight of 538.05 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11845264
Molecular FormulaC32H28ClN3O3
Molecular Weight538.05 g/mol
Exact Mass537.18
IUPAC Name2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cccnc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIInChI=1S/C32H28ClN3O3/c33-25-13-8-21(9-14-25)30-24(5-4-18-34-30)20-39-27-15-10-22(11-16-27)31-35-28-19-23(32(37)38)12-17-29(28)36(31)26-6-2-1-3-7-26/h4-5,8-19,26H,1-3,6-7,20H2,(H,37,38)
InChIKeyWCRPMXRVEWRLMT-UHFFFAOYSA-N
XLogP8.20
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
CID 134611223
Jtk-109
CID 11686018
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
3-(5-(2-(benzyloxy)-5-chlorophenyl)-1H-imidazol-1-yl)benzoic acid
CID 10046844
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11845264) is 2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cccnc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is WCRPMXRVEWRLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O3/c33-25-13-8-21(9-14-25)30-24(5-4-18-34-30)20-39-27-15-10-22(11-16-27)31-35-28-19-23(32(37)38)12-17-29(28)36(31)26-6-2-1-3-7-26/h4-5,8-19,26H,1-3,6-7,20H2,(H,37,38).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[2-(4-chlorophenyl)-3-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 538.05 g/mol, XLogP of 8.20, 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)-3-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11845264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).