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

C34H32N2O3 — CID 10229600

IUPAC1-cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCC(c3ccccc3)c3ccccc3)cc1)n2C1CCCCC1
InChIInChI=1S/C34H32N2O3/c37-34(38)27-18-21-32-31(22-27)35-33(36(32)28-14-8-3-9-15-28)26-16-19-29(20-17-26)39-23-30(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-2,4-7,10-13,16-22,28,30H,3,8-9,14-15,23H2,(H,37,38)
InChIKeyRKTFGKZZMZYLTO-UHFFFAOYSA-N
MW516.64 g/mol
LogP8.12
Rot. Bonds8

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

1-cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid (PubChem CID 10229600) has the molecular formula C34H32N2O3 and a molecular weight of 516.64 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid
PubChem CID10229600
Molecular FormulaC34H32N2O3
Molecular Weight516.64 g/mol
Exact Mass516.24
IUPAC Name1-cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCC(c3ccccc3)c3ccccc3)cc1)n2C1CCCCC1
InChIInChI=1S/C34H32N2O3/c37-34(38)27-18-21-32-31(22-27)35-33(36(32)28-14-8-3-9-15-28)26-16-19-29(20-17-26)39-23-30(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-2,4-7,10-13,16-22,28,30H,3,8-9,14-15,23H2,(H,37,38)
InChIKeyRKTFGKZZMZYLTO-UHFFFAOYSA-N
XLogP8.12
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 58.12
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-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid (CID 10229600) is 1-cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCC(c3ccccc3)c3ccccc3)cc1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is RKTFGKZZMZYLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O3/c37-34(38)27-18-21-32-31(22-27)35-33(36(32)28-14-8-3-9-15-28)26-16-19-29(20-17-26)39-23-30(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-2,4-7,10-13,16-22,28,30H,3,8-9,14-15,23H2,(H,37,38).
What are the key properties of 1-cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 516.64 g/mol, XLogP of 8.12, 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-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 10229600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).