2-[4-[bis(4-methylphenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C35H34N2O3 — CID 10230222

IUPAC2-[4-[bis(4-methylphenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCc1ccc(C(Oc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H34N2O3/c1-23-8-12-25(13-9-23)33(26-14-10-24(2)11-15-26)40-30-19-16-27(17-20-30)34-36-31-22-28(35(38)39)18-21-32(31)37(34)29-6-4-3-5-7-29/h8-22,29,33H,3-7H2,1-2H3,(H,38,39)
InChIKeyHJMQWRCMSAEVJK-UHFFFAOYSA-N
MW530.67 g/mol
LogP8.69
Rot. Bonds7

About 2-[4-[bis(4-methylphenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[4-[bis(4-methylphenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 10230222) has the molecular formula C35H34N2O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[4-[bis(4-methylphenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[bis(4-methylphenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID10230222
Molecular FormulaC35H34N2O3
Molecular Weight530.67 g/mol
Exact Mass530.26
IUPAC Name2-[4-[bis(4-methylphenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCc1ccc(C(Oc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H34N2O3/c1-23-8-12-25(13-9-23)33(26-14-10-24(2)11-15-26)40-30-19-16-27(17-20-30)34-36-31-22-28(35(38)39)18-21-32(31)37(34)29-6-4-3-5-7-29/h8-22,29,33H,3-7H2,1-2H3,(H,38,39)
InChIKeyHJMQWRCMSAEVJK-UHFFFAOYSA-N
XLogP8.69
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-methylphenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[bis(4-methylphenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 10230222) is 2-[4-[bis(4-methylphenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[bis(4-methylphenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[bis(4-methylphenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is Cc1ccc(C(Oc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[4-[bis(4-methylphenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is HJMQWRCMSAEVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O3/c1-23-8-12-25(13-9-23)33(26-14-10-24(2)11-15-26)40-30-19-16-27(17-20-30)34-36-31-22-28(35(38)39)18-21-32(31)37(34)29-6-4-3-5-7-29/h8-22,29,33H,3-7H2,1-2H3,(H,38,39).
What are the key properties of 2-[4-[bis(4-methylphenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[bis(4-methylphenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 530.67 g/mol, XLogP of 8.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(4-methylphenyl)methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 10230222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).