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

C35H34N2O3 — CID 10165388

IUPAC1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCCC(c3ccccc3)c3ccccc3)cc1)n2C1CCCCC1
InChIInChI=1S/C35H34N2O3/c38-35(39)28-18-21-33-32(24-28)36-34(37(33)29-14-8-3-9-15-29)27-16-19-30(20-17-27)40-23-22-31(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-2,4-7,10-13,16-21,24,29,31H,3,8-9,14-15,22-23H2,(H,38,39)
InChIKeyBBLRNRMVNHGUGI-UHFFFAOYSA-N
MW530.67 g/mol
LogP8.51
Rot. Bonds9

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

1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid (PubChem CID 10165388) has the molecular formula C35H34N2O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
PubChem CID10165388
Molecular FormulaC35H34N2O3
Molecular Weight530.67 g/mol
Exact Mass530.26
IUPAC Name1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCCC(c3ccccc3)c3ccccc3)cc1)n2C1CCCCC1
InChIInChI=1S/C35H34N2O3/c38-35(39)28-18-21-33-32(24-28)36-34(37(33)29-14-8-3-9-15-29)27-16-19-30(20-17-27)40-23-22-31(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-2,4-7,10-13,16-21,24,29,31H,3,8-9,14-15,22-23H2,(H,38,39)
InChIKeyBBLRNRMVNHGUGI-UHFFFAOYSA-N
XLogP8.51
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid (CID 10165388) is 1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCCC(c3ccccc3)c3ccccc3)cc1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is BBLRNRMVNHGUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O3/c38-35(39)28-18-21-33-32(24-28)36-34(37(33)29-14-8-3-9-15-29)27-16-19-30(20-17-27)40-23-22-31(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-2,4-7,10-13,16-21,24,29,31H,3,8-9,14-15,22-23H2,(H,38,39).
What are the key properties of 1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 530.67 g/mol, XLogP of 8.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 10165388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).