2-[4-[(2-butyl-7-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

C26H26N2O2 — CID 10408577

IUPAC2-[4-[(2-butyl-7-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cccc(C)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H26N2O2/c1-3-4-12-24-27-23-11-7-8-18(2)25(23)28(24)17-19-13-15-20(16-14-19)21-9-5-6-10-22(21)26(29)30/h5-11,13-16H,3-4,12,17H2,1-2H3,(H,29,30)
InChIKeyWORSJRFHZPOINK-UHFFFAOYSA-N
MW398.51 g/mol
LogP6.10
Rot. Bonds7

About 2-[4-[(2-butyl-7-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butyl-7-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 10408577) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[4-[(2-butyl-7-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-7-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID10408577
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name2-[4-[(2-butyl-7-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cccc(C)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H26N2O2/c1-3-4-12-24-27-23-11-7-8-18(2)25(23)28(24)17-19-13-15-20(16-14-19)21-9-5-6-10-22(21)26(29)30/h5-11,13-16H,3-4,12,17H2,1-2H3,(H,29,30)
InChIKeyWORSJRFHZPOINK-UHFFFAOYSA-N
XLogP6.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-7-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-7-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (CID 10408577) is 2-[4-[(2-butyl-7-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-7-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-7-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1nc2cccc(C)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-7-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is WORSJRFHZPOINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-3-4-12-24-27-23-11-7-8-18(2)25(23)28(24)17-19-13-15-20(16-14-19)21-9-5-6-10-22(21)26(29)30/h5-11,13-16H,3-4,12,17H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[(2-butyl-7-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-7-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 398.51 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-7-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 10408577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).