2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid

C30H32N2O3 — CID 10116001

IUPAC2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCC3)cc2)cc1
InChIInChI=1S/C30H32N2O3/c1-30(2,3)23-13-8-20(9-14-23)19-35-25-15-10-21(11-16-25)28-31-26-18-22(29(33)34)12-17-27(26)32(28)24-6-4-5-7-24/h8-18,24H,4-7,19H2,1-3H3,(H,33,34)
InChIKeyRLHXICZHLJYXDT-UHFFFAOYSA-N
MW468.60 g/mol
LogP7.39
Rot. Bonds6

About 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid

2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid (PubChem CID 10116001) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
PubChem CID10116001
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCC3)cc2)cc1
InChIInChI=1S/C30H32N2O3/c1-30(2,3)23-13-8-20(9-14-23)19-35-25-15-10-21(11-16-25)28-31-26-18-22(29(33)34)12-17-27(26)32(28)24-6-4-5-7-24/h8-18,24H,4-7,19H2,1-3H3,(H,33,34)
InChIKeyRLHXICZHLJYXDT-UHFFFAOYSA-N
XLogP7.39
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid (CID 10116001) is 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid is CC(C)(C)c1ccc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCC3)cc2)cc1.
What is the InChIKey of 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
The InChIKey is RLHXICZHLJYXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-30(2,3)23-13-8-20(9-14-23)19-35-25-15-10-21(11-16-25)28-31-26-18-22(29(33)34)12-17-27(26)32(28)24-6-4-5-7-24/h8-18,24H,4-7,19H2,1-3H3,(H,33,34).
What are the key properties of 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid?
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid has a molecular weight of 468.60 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 10116001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).