1-cyclohexyl-2-[4-[2-(3-methylbut-2-enoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid

C31H32N2O4 — CID 10163768

IUPAC1-cyclohexyl-2-[4-[2-(3-methylbut-2-enoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESCC(C)=CCOc1ccccc1Oc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)cc1
InChIInChI=1S/C31H32N2O4/c1-21(2)18-19-36-28-10-6-7-11-29(28)37-25-15-12-22(13-16-25)30-32-26-20-23(31(34)35)14-17-27(26)33(30)24-8-4-3-5-9-24/h6-7,10-18,20,24H,3-5,8-9,19H2,1-2H3,(H,34,35)
InChIKeyOJZSKYOHXKCLKJ-UHFFFAOYSA-N
MW496.61 g/mol
LogP8.04
Rot. Bonds8

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

1-cyclohexyl-2-[4-[2-(3-methylbut-2-enoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 10163768) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[2-(3-methylbut-2-enoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-[2-(3-methylbut-2-enoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid
PubChem CID10163768
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name1-cyclohexyl-2-[4-[2-(3-methylbut-2-enoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESCC(C)=CCOc1ccccc1Oc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)cc1
InChIInChI=1S/C31H32N2O4/c1-21(2)18-19-36-28-10-6-7-11-29(28)37-25-15-12-22(13-16-25)30-32-26-20-23(31(34)35)14-17-27(26)33(30)24-8-4-3-5-9-24/h6-7,10-18,20,24H,3-5,8-9,19H2,1-2H3,(H,34,35)
InChIKeyOJZSKYOHXKCLKJ-UHFFFAOYSA-N
XLogP8.04
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-[2-(3-methylbut-2-enoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-[2-(3-methylbut-2-enoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid (CID 10163768) is 1-cyclohexyl-2-[4-[2-(3-methylbut-2-enoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-[2-(3-methylbut-2-enoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-[2-(3-methylbut-2-enoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid is CC(C)=CCOc1ccccc1Oc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-2-[4-[2-(3-methylbut-2-enoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is OJZSKYOHXKCLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-21(2)18-19-36-28-10-6-7-11-29(28)37-25-15-12-22(13-16-25)30-32-26-20-23(31(34)35)14-17-27(26)33(30)24-8-4-3-5-9-24/h6-7,10-18,20,24H,3-5,8-9,19H2,1-2H3,(H,34,35).
What are the key properties of 1-cyclohexyl-2-[4-[2-(3-methylbut-2-enoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-[2-(3-methylbut-2-enoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 496.61 g/mol, XLogP of 8.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-[2-(3-methylbut-2-enoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 10163768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).