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

C26H26N2O2 — CID 15069292

IUPAC2-[4-[(2-pentylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H26N2O2/c1-2-3-4-13-25-27-23-11-7-8-12-24(23)28(25)18-19-14-16-20(17-15-19)21-9-5-6-10-22(21)26(29)30/h5-12,14-17H,2-4,13,18H2,1H3,(H,29,30)
InChIKeyFOFRDWFVHUCTTH-UHFFFAOYSA-N
MW398.51 g/mol
LogP6.18
Rot. Bonds8

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

2-[4-[(2-pentylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 15069292) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[4-[(2-pentylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-pentylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID15069292
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name2-[4-[(2-pentylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H26N2O2/c1-2-3-4-13-25-27-23-11-7-8-12-24(23)28(25)18-19-14-16-20(17-15-19)21-9-5-6-10-22(21)26(29)30/h5-12,14-17H,2-4,13,18H2,1H3,(H,29,30)
InChIKeyFOFRDWFVHUCTTH-UHFFFAOYSA-N
XLogP6.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.18
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-pentylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-pentylbenzimidazol-1-yl)methyl]phenyl]benzoic acid (CID 15069292) is 2-[4-[(2-pentylbenzimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-pentylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-pentylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-pentylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is FOFRDWFVHUCTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-2-3-4-13-25-27-23-11-7-8-12-24(23)28(25)18-19-14-16-20(17-15-19)21-9-5-6-10-22(21)26(29)30/h5-12,14-17H,2-4,13,18H2,1H3,(H,29,30).
What are the key properties of 2-[4-[(2-pentylbenzimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-pentylbenzimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 398.51 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-pentylbenzimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 15069292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).