2-[4-[2-[5-[(3-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

C26H21N3O2 — CID 46881470

IUPAC2-[4-[2-[5-[(3-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESN#Cc1cccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)c1
InChIInChI=1S/C26H21N3O2/c27-16-20-5-3-4-19(14-20)15-22-17-28-25(29-22)13-10-18-8-11-21(12-9-18)23-6-1-2-7-24(23)26(30)31/h1-9,11-12,14,17H,10,13,15H2,(H,28,29)(H,30,31)
InChIKeyRCCBJHSSJMJYJP-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.02
Rot. Bonds7

About 2-[4-[2-[5-[(3-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid

2-[4-[2-[5-[(3-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (PubChem CID 46881470) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[4-[2-[5-[(3-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[5-[(3-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
PubChem CID46881470
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name2-[4-[2-[5-[(3-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
SMILESN#Cc1cccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)c1
InChIInChI=1S/C26H21N3O2/c27-16-20-5-3-4-19(14-20)15-22-17-28-25(29-22)13-10-18-8-11-21(12-9-18)23-6-1-2-7-24(23)26(30)31/h1-9,11-12,14,17H,10,13,15H2,(H,28,29)(H,30,31)
InChIKeyRCCBJHSSJMJYJP-UHFFFAOYSA-N
XLogP5.02
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-[(3-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[2-[5-[(3-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid (CID 46881470) is 2-[4-[2-[5-[(3-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-[5-[(3-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-[5-[(3-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is N#Cc1cccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)c1.
What is the InChIKey of 2-[4-[2-[5-[(3-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
The InChIKey is RCCBJHSSJMJYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c27-16-20-5-3-4-19(14-20)15-22-17-28-25(29-22)13-10-18-8-11-21(12-9-18)23-6-1-2-7-24(23)26(30)31/h1-9,11-12,14,17H,10,13,15H2,(H,28,29)(H,30,31).
What are the key properties of 2-[4-[2-[5-[(3-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid?
2-[4-[2-[5-[(3-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid has a molecular weight of 407.47 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-[(3-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 46881470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).