2-[4-[2-[5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

C26H24N2O2 — CID 46881507

IUPAC2-[4-[2-[5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESCc1ccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)cc1
InChIInChI=1S/C26H24N2O2/c1-18-6-8-20(9-7-18)16-22-17-27-25(28-22)15-12-19-10-13-21(14-11-19)23-4-2-3-5-24(23)26(29)30/h2-11,13-14,17H,12,15-16H2,1H3,(H,27,28)(H,29,30)
InChIKeyVYBWLCTUXXZJTR-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.46
Rot. Bonds7

About 2-[4-[2-[5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

2-[4-[2-[5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (PubChem CID 46881507) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[4-[2-[5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
PubChem CID46881507
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name2-[4-[2-[5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESCc1ccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)cc1
InChIInChI=1S/C26H24N2O2/c1-18-6-8-20(9-7-18)16-22-17-27-25(28-22)15-12-19-10-13-21(14-11-19)23-4-2-3-5-24(23)26(29)30/h2-11,13-14,17H,12,15-16H2,1H3,(H,27,28)(H,29,30)
InChIKeyVYBWLCTUXXZJTR-UHFFFAOYSA-N
XLogP5.46
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[2-[5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (CID 46881507) is 2-[4-[2-[5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-[5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-[5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is Cc1ccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)cc1.
What is the InChIKey of 2-[4-[2-[5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The InChIKey is VYBWLCTUXXZJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-18-6-8-20(9-7-18)16-22-17-27-25(28-22)15-12-19-10-13-21(14-11-19)23-4-2-3-5-24(23)26(29)30/h2-11,13-14,17H,12,15-16H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-[4-[2-[5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
2-[4-[2-[5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid has a molecular weight of 396.49 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 46881507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).