4-[(4-formyl-2-phenylimidazol-1-yl)methyl]benzoic acid

C18H14N2O3 — CID 10590748

IUPAC4-[(4-formyl-2-phenylimidazol-1-yl)methyl]benzoic acid
SMILESO=Cc1cn(Cc2ccc(C(=O)O)cc2)c(-c2ccccc2)n1
InChIInChI=1S/C18H14N2O3/c21-12-16-11-20(17(19-16)14-4-2-1-3-5-14)10-13-6-8-15(9-7-13)18(22)23/h1-9,11-12H,10H2,(H,22,23)
InChIKeyBZDKEUDWDWHJLB-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.11
Rot. Bonds5

About 4-[(4-formyl-2-phenylimidazol-1-yl)methyl]benzoic acid

4-[(4-formyl-2-phenylimidazol-1-yl)methyl]benzoic acid (PubChem CID 10590748) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-[(4-formyl-2-phenylimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-formyl-2-phenylimidazol-1-yl)methyl]benzoic acid
PubChem CID10590748
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name4-[(4-formyl-2-phenylimidazol-1-yl)methyl]benzoic acid
SMILESO=Cc1cn(Cc2ccc(C(=O)O)cc2)c(-c2ccccc2)n1
InChIInChI=1S/C18H14N2O3/c21-12-16-11-20(17(19-16)14-4-2-1-3-5-14)10-13-6-8-15(9-7-13)18(22)23/h1-9,11-12H,10H2,(H,22,23)
InChIKeyBZDKEUDWDWHJLB-UHFFFAOYSA-N
XLogP3.11
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(1-benzyl-5-cyanopyrrol-3-yl)benzoic acid
CID 45376631
3-(1-ethyl-2-phenylimidazol-4-yl)prop-2-enoic acid
CID 54345868
methyl 2-(4-acetylphenyl)-1-benzylimidazole-4-carboxylate
CID 154708283
4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 1239283
1-benzyl-2-(4-methylphenyl)-4-phenylimidazole
CID 163216980
benzene-1,2,4-tricarboxylic acid;tris(1-benzyl-2-phenylimidazole)
CID 173037307
4-(4-formyltriazol-1-yl)benzoic acid
CID 87756439
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
1-benzyl-2-phenylimidazole;formic acid
CID 158419728
4-[[2-(2-fluorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560528
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid
CID 84612805
4-[2-[4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid
CID 157280577

Frequently Asked Questions

What is the IUPAC name of 4-[(4-formyl-2-phenylimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-formyl-2-phenylimidazol-1-yl)methyl]benzoic acid (CID 10590748) is 4-[(4-formyl-2-phenylimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-formyl-2-phenylimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-formyl-2-phenylimidazol-1-yl)methyl]benzoic acid is O=Cc1cn(Cc2ccc(C(=O)O)cc2)c(-c2ccccc2)n1.
What is the InChIKey of 4-[(4-formyl-2-phenylimidazol-1-yl)methyl]benzoic acid?
The InChIKey is BZDKEUDWDWHJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c21-12-16-11-20(17(19-16)14-4-2-1-3-5-14)10-13-6-8-15(9-7-13)18(22)23/h1-9,11-12H,10H2,(H,22,23).
What are the key properties of 4-[(4-formyl-2-phenylimidazol-1-yl)methyl]benzoic acid?
4-[(4-formyl-2-phenylimidazol-1-yl)methyl]benzoic acid has a molecular weight of 306.32 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-formyl-2-phenylimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 10590748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).