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

C32H28ClN3O3 — CID 11845265

IUPAC2-[4-[[3-(4-chlorophenyl)-2-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ncccc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIInChI=1S/C32H28ClN3O3/c33-24-13-8-21(9-14-24)27-7-4-18-34-29(27)20-39-26-15-10-22(11-16-26)31-35-28-19-23(32(37)38)12-17-30(28)36(31)25-5-2-1-3-6-25/h4,7-19,25H,1-3,5-6,20H2,(H,37,38)
InChIKeyQUYBNJXSAOXZHB-UHFFFAOYSA-N
MW538.05 g/mol
LogP8.20
Rot. Bonds7

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

2-[4-[[3-(4-chlorophenyl)-2-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11845265) has the molecular formula C32H28ClN3O3 and a molecular weight of 538.05 g/mol. Its IUPAC name is 2-[4-[[3-(4-chlorophenyl)-2-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[3-(4-chlorophenyl)-2-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11845265
Molecular FormulaC32H28ClN3O3
Molecular Weight538.05 g/mol
Exact Mass537.18
IUPAC Name2-[4-[[3-(4-chlorophenyl)-2-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ncccc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIInChI=1S/C32H28ClN3O3/c33-24-13-8-21(9-14-24)27-7-4-18-34-29(27)20-39-26-15-10-22(11-16-26)31-35-28-19-23(32(37)38)12-17-30(28)36(31)25-5-2-1-3-6-25/h4,7-19,25H,1-3,5-6,20H2,(H,37,38)
InChIKeyQUYBNJXSAOXZHB-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-chlorophenyl)-2-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[3-(4-chlorophenyl)-2-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11845265) is 2-[4-[[3-(4-chlorophenyl)-2-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[3-(4-chlorophenyl)-2-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[3-(4-chlorophenyl)-2-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ncccc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1.
What is the InChIKey of 2-[4-[[3-(4-chlorophenyl)-2-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is QUYBNJXSAOXZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O3/c33-24-13-8-21(9-14-24)27-7-4-18-34-29(27)20-39-26-15-10-22(11-16-26)31-35-28-19-23(32(37)38)12-17-30(28)36(31)25-5-2-1-3-6-25/h4,7-19,25H,1-3,5-6,20H2,(H,37,38).
What are the key properties of 2-[4-[[3-(4-chlorophenyl)-2-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[3-(4-chlorophenyl)-2-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-[[3-(4-chlorophenyl)-2-pyridinyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11845265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).