1-cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid

C31H34N2O3 — CID 10140778

IUPAC1-cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCCCCCc3ccccc3)cc1)n2C1CCCCC1
InChIInChI=1S/C31H34N2O3/c34-31(35)25-17-20-29-28(22-25)32-30(33(29)26-13-7-2-8-14-26)24-15-18-27(19-16-24)36-21-9-3-6-12-23-10-4-1-5-11-23/h1,4-5,10-11,15-20,22,26H,2-3,6-9,12-14,21H2,(H,34,35)
InChIKeyYQLJAWBBIRPKKZ-UHFFFAOYSA-N
MW482.62 g/mol
LogP7.70
Rot. Bonds10

About 1-cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid (PubChem CID 10140778) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
PubChem CID10140778
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC Name1-cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCCCCCc3ccccc3)cc1)n2C1CCCCC1
InChIInChI=1S/C31H34N2O3/c34-31(35)25-17-20-29-28(22-25)32-30(33(29)26-13-7-2-8-14-26)24-15-18-27(19-16-24)36-21-9-3-6-12-23-10-4-1-5-11-23/h1,4-5,10-11,15-20,22,26H,2-3,6-9,12-14,21H2,(H,34,35)
InChIKeyYQLJAWBBIRPKKZ-UHFFFAOYSA-N
XLogP7.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid (CID 10140778) is 1-cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCCCCCc3ccccc3)cc1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is YQLJAWBBIRPKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3/c34-31(35)25-17-20-29-28(22-25)32-30(33(29)26-13-7-2-8-14-26)24-15-18-27(19-16-24)36-21-9-3-6-12-23-10-4-1-5-11-23/h1,4-5,10-11,15-20,22,26H,2-3,6-9,12-14,21H2,(H,34,35).
What are the key properties of 1-cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 482.62 g/mol, XLogP of 7.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 10140778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).