3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid

C17H13ClN2O2 — CID 82560578

IUPAC3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccnc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H13ClN2O2/c18-15-6-4-13(5-7-15)16-19-8-9-20(16)11-12-2-1-3-14(10-12)17(21)22/h1-10H,11H2,(H,21,22)
InChIKeyQWQLUWYYJIKOLN-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.95
Rot. Bonds4

About 3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid

3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid (PubChem CID 82560578) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid
PubChem CID82560578
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccnc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H13ClN2O2/c18-15-6-4-13(5-7-15)16-19-8-9-20(16)11-12-2-1-3-14(10-12)17(21)22/h1-10H,11H2,(H,21,22)
InChIKeyQWQLUWYYJIKOLN-UHFFFAOYSA-N
XLogP3.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560637
benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole)
CID 173037307
3-[[2-(2-ethylsulfanylpyrimidin-5-yl)imidazol-1-yl]methyl]benzoic acid
CID 70708154
1-[(4-chlorophenyl)methyl]-2-phenylimidazole
CID 3042995
3-[[2-[3-[1-(dimethylamino)ethyl]phenyl]imidazol-1-yl]methyl]benzoic acid
CID 70758433
methyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate
CID 82561233
3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide
CID 82559182
3-[[2-[(2-chlorophenyl)methyl]imidazol-1-yl]methyl]benzoic acid
CID 82560021
1-benzyl-2-phenylimidazole;formic acid
CID 158419728
3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid
CID 82559941
N-[4-(1-benzylimidazol-2-yl)phenyl]acetamide
CID 82559363
3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 7729554

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid (CID 82560578) is 3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccnc2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid?
The InChIKey is QWQLUWYYJIKOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c18-15-6-4-13(5-7-15)16-19-8-9-20(16)11-12-2-1-3-14(10-12)17(21)22/h1-10H,11H2,(H,21,22).
What are the key properties of 3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid?
3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid has a molecular weight of 312.76 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 82560578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).