2-[4-[(2-hexylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

C27H28N2O2 — CID 134156037

IUPAC2-[4-[(2-hexylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H28N2O2/c1-2-3-4-5-14-26-28-24-12-8-9-13-25(24)29(26)19-20-15-17-21(18-16-20)22-10-6-7-11-23(22)27(30)31/h6-13,15-18H,2-5,14,19H2,1H3,(H,30,31)
InChIKeyGPWQFFOZVVZGKK-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.57
Rot. Bonds9

About 2-[4-[(2-hexylbenzimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(2-hexylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 134156037) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[4-[(2-hexylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-hexylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID134156037
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name2-[4-[(2-hexylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H28N2O2/c1-2-3-4-5-14-26-28-24-12-8-9-13-25(24)29(26)19-20-15-17-21(18-16-20)22-10-6-7-11-23(22)27(30)31/h6-13,15-18H,2-5,14,19H2,1H3,(H,30,31)
InChIKeyGPWQFFOZVVZGKK-UHFFFAOYSA-N
XLogP6.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-hexylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-hexylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (CID 134156037) is 2-[4-[(2-hexylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-hexylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-hexylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-hexylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is GPWQFFOZVVZGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-2-3-4-5-14-26-28-24-12-8-9-13-25(24)29(26)19-20-15-17-21(18-16-20)22-10-6-7-11-23(22)27(30)31/h6-13,15-18H,2-5,14,19H2,1H3,(H,30,31).
What are the key properties of 2-[4-[(2-hexylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-hexylbenzimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 412.53 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-hexylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 134156037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).