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

C26H24N2O2 — CID 46881417

IUPAC2-[4-[2-[5-(2-phenylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CCc2ncc(CCc3ccccc3)[nH]2)cc1
InChIInChI=1S/C26H24N2O2/c29-26(30)24-9-5-4-8-23(24)21-14-10-20(11-15-21)13-17-25-27-18-22(28-25)16-12-19-6-2-1-3-7-19/h1-11,14-15,18H,12-13,16-17H2,(H,27,28)(H,29,30)
InChIKeyMJMKUTBRKAYLMA-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.35
Rot. Bonds8

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

2-[4-[2-[5-(2-phenylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (PubChem CID 46881417) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[4-[2-[5-(2-phenylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[5-(2-phenylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
PubChem CID46881417
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name2-[4-[2-[5-(2-phenylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CCc2ncc(CCc3ccccc3)[nH]2)cc1
InChIInChI=1S/C26H24N2O2/c29-26(30)24-9-5-4-8-23(24)21-14-10-20(11-15-21)13-17-25-27-18-22(28-25)16-12-19-6-2-1-3-7-19/h1-11,14-15,18H,12-13,16-17H2,(H,27,28)(H,29,30)
InChIKeyMJMKUTBRKAYLMA-UHFFFAOYSA-N
XLogP5.35
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.35
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-(2-phenylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[2-[5-(2-phenylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (CID 46881417) is 2-[4-[2-[5-(2-phenylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-[5-(2-phenylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-[5-(2-phenylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CCc2ncc(CCc3ccccc3)[nH]2)cc1.
What is the InChIKey of 2-[4-[2-[5-(2-phenylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The InChIKey is MJMKUTBRKAYLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c29-26(30)24-9-5-4-8-23(24)21-14-10-20(11-15-21)13-17-25-27-18-22(28-25)16-12-19-6-2-1-3-7-19/h1-11,14-15,18H,12-13,16-17H2,(H,27,28)(H,29,30).
What are the key properties of 2-[4-[2-[5-(2-phenylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
2-[4-[2-[5-(2-phenylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid has a molecular weight of 396.49 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(2-phenylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 46881417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).