1-cyclohexyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxylic acid;(2-methyl-4-pyridinyl)methanol

C33H33N3O4 — CID 142198274

IUPAC1-cyclohexyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxylic acid;(2-methyl-4-pyridinyl)methanol
SMILESCc1cc(CO)ccn1.O=C(O)c1ccc2c(c1)nc(-c1ccc(Oc3ccccc3)cc1)n2C1CCCCC1
InChIInChI=1S/C26H24N2O3.C7H9NO/c29-26(30)19-13-16-24-23(17-19)27-25(28(24)20-7-3-1-4-8-20)18-11-14-22(15-12-18)31-21-9-5-2-6-10-21;1-6-4-7(5-9)2-3-8-6/h2,5-6,9-17,20H,1,3-4,7-8H2,(H,29,30);2-4,9H,5H2,1H3
InChIKeyNRCQCVCWKCEOHM-UHFFFAOYSA-N
MW535.64 g/mol
LogP7.58
Rot. Bonds6

About 1-cyclohexyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxylic acid;(2-methyl-4-pyridinyl)methanol

1-cyclohexyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxylic acid;(2-methyl-4-pyridinyl)methanol (PubChem CID 142198274) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is 1-cyclohexyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxylic acid;(2-methyl-4-pyridinyl)methanol.

Molecular Properties

Compound Name1-cyclohexyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxylic acid;(2-methyl-4-pyridinyl)methanol
PubChem CID142198274
Molecular FormulaC33H33N3O4
Molecular Weight535.64 g/mol
Exact Mass535.25
IUPAC Name1-cyclohexyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxylic acid;(2-methyl-4-pyridinyl)methanol
SMILESCc1cc(CO)ccn1.O=C(O)c1ccc2c(c1)nc(-c1ccc(Oc3ccccc3)cc1)n2C1CCCCC1
InChIInChI=1S/C26H24N2O3.C7H9NO/c29-26(30)19-13-16-24-23(17-19)27-25(28(24)20-7-3-1-4-8-20)18-11-14-22(15-12-18)31-21-9-5-2-6-10-21;1-6-4-7(5-9)2-3-8-6/h2,5-6,9-17,20H,1,3-4,7-8H2,(H,29,30);2-4,9H,5H2,1H3
InChIKeyNRCQCVCWKCEOHM-UHFFFAOYSA-N
XLogP7.58
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-[(1-acetylpiperidin-4-yl)methoxy]phenoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 10144515
1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10275979
1-cyclohexyl-2-[4-[3-(piperidin-4-ylmethoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride
CID 69473545
1-cyclohexyl-2-[4-[2-(3-methylbut-2-enoxy)phenoxy]phenyl]benzimidazole-5-carboxylic acid
CID 10163768
1-cyclohexyl-2-[4-(3,3-diphenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10165388
1-cyclopentyl-2-(3-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515913
1-cyclohexyl-2-[4-[[(2S)-1-phenylpyrrolidin-2-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride
CID 69472677
2-(4-chlorophenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516040
1-cyclohexyl-2-[4-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethoxy]phenyl]benzimidazole-5-carboxylic acid
CID 69470368
1-cyclopentyl-2-(3,4-diethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515674
methyl 1-cyclohexyl-2-[4-(naphthalen-2-ylmethoxy)phenyl]benzimidazole-5-carboxylate
CID 59016327
2-[4-[benzyl(4-hydroxybutyl)carbamoyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 23516010

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxylic acid;(2-methyl-4-pyridinyl)methanol?
The IUPAC name of 1-cyclohexyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxylic acid;(2-methyl-4-pyridinyl)methanol (CID 142198274) is 1-cyclohexyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxylic acid;(2-methyl-4-pyridinyl)methanol.
What is the SMILES notation for 1-cyclohexyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxylic acid;(2-methyl-4-pyridinyl)methanol?
The canonical SMILES for 1-cyclohexyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxylic acid;(2-methyl-4-pyridinyl)methanol is Cc1cc(CO)ccn1.O=C(O)c1ccc2c(c1)nc(-c1ccc(Oc3ccccc3)cc1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxylic acid;(2-methyl-4-pyridinyl)methanol?
The InChIKey is NRCQCVCWKCEOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3.C7H9NO/c29-26(30)19-13-16-24-23(17-19)27-25(28(24)20-7-3-1-4-8-20)18-11-14-22(15-12-18)31-21-9-5-2-6-10-21;1-6-4-7(5-9)2-3-8-6/h2,5-6,9-17,20H,1,3-4,7-8H2,(H,29,30);2-4,9H,5H2,1H3.
What are the key properties of 1-cyclohexyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxylic acid;(2-methyl-4-pyridinyl)methanol?
1-cyclohexyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxylic acid;(2-methyl-4-pyridinyl)methanol has a molecular weight of 535.64 g/mol, XLogP of 7.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(4-phenoxyphenyl)benzimidazole-5-carboxylic acid;(2-methyl-4-pyridinyl)methanol is sourced from PubChem (CID 142198274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).