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

C21H24N2O2 — CID 15129921

IUPAC4-[(2-hexylbenzimidazol-1-yl)methyl]benzoic acid
SMILESCCCCCCc1nc2ccccc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H24N2O2/c1-2-3-4-5-10-20-22-18-8-6-7-9-19(18)23(20)15-16-11-13-17(14-12-16)21(24)25/h6-9,11-14H,2-5,10,15H2,1H3,(H,24,25)
InChIKeyOIXSACOYLWMFGQ-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.91
Rot. Bonds8

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

4-[(2-hexylbenzimidazol-1-yl)methyl]benzoic acid (PubChem CID 15129921) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-[(2-hexylbenzimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-hexylbenzimidazol-1-yl)methyl]benzoic acid
PubChem CID15129921
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name4-[(2-hexylbenzimidazol-1-yl)methyl]benzoic acid
SMILESCCCCCCc1nc2ccccc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H24N2O2/c1-2-3-4-5-10-20-22-18-8-6-7-9-19(18)23(20)15-16-11-13-17(14-12-16)21(24)25/h6-9,11-14H,2-5,10,15H2,1H3,(H,24,25)
InChIKeyOIXSACOYLWMFGQ-UHFFFAOYSA-N
XLogP4.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.91
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 4-[(2-hexylbenzimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(2-hexylbenzimidazol-1-yl)methyl]benzoic acid (CID 15129921) is 4-[(2-hexylbenzimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-hexylbenzimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(2-hexylbenzimidazol-1-yl)methyl]benzoic acid is CCCCCCc1nc2ccccc2n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-hexylbenzimidazol-1-yl)methyl]benzoic acid?
The InChIKey is OIXSACOYLWMFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-2-3-4-5-10-20-22-18-8-6-7-9-19(18)23(20)15-16-11-13-17(14-12-16)21(24)25/h6-9,11-14H,2-5,10,15H2,1H3,(H,24,25).
What are the key properties of 4-[(2-hexylbenzimidazol-1-yl)methyl]benzoic acid?
4-[(2-hexylbenzimidazol-1-yl)methyl]benzoic acid has a molecular weight of 336.44 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hexylbenzimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 15129921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).