1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid

C29H30N2O3 — CID 10275979

IUPAC1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCCCc3ccccc3)cc1)n2C1CCCCC1
InChIInChI=1S/C29H30N2O3/c32-29(33)23-15-18-27-26(20-23)30-28(31(27)24-11-5-2-6-12-24)22-13-16-25(17-14-22)34-19-7-10-21-8-3-1-4-9-21/h1,3-4,8-9,13-18,20,24H,2,5-7,10-12,19H2,(H,32,33)
InChIKeyGOWXSVLQVCKWGD-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.92
Rot. Bonds8

About 1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid (PubChem CID 10275979) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
PubChem CID10275979
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCCCc3ccccc3)cc1)n2C1CCCCC1
InChIInChI=1S/C29H30N2O3/c32-29(33)23-15-18-27-26(20-23)30-28(31(27)24-11-5-2-6-12-24)22-13-16-25(17-14-22)34-19-7-10-21-8-3-1-4-9-21/h1,3-4,8-9,13-18,20,24H,2,5-7,10-12,19H2,(H,32,33)
InChIKeyGOWXSVLQVCKWGD-UHFFFAOYSA-N
XLogP6.92
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.92
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-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid (CID 10275979) is 1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCCCc3ccccc3)cc1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is GOWXSVLQVCKWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c32-29(33)23-15-18-27-26(20-23)30-28(31(27)24-11-5-2-6-12-24)22-13-16-25(17-14-22)34-19-7-10-21-8-3-1-4-9-21/h1,3-4,8-9,13-18,20,24H,2,5-7,10-12,19H2,(H,32,33).
What are the key properties of 1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 454.57 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 10275979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).