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

C19H17N3O3 — CID 82559468

IUPAC4-[[2-(3-acetamidophenyl)imidazol-1-yl]methyl]benzoic acid
SMILESCC(=O)Nc1cccc(-c2nccn2Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H17N3O3/c1-13(23)21-17-4-2-3-16(11-17)18-20-9-10-22(18)12-14-5-7-15(8-6-14)19(24)25/h2-11H,12H2,1H3,(H,21,23)(H,24,25)
InChIKeyHEQXUIVVAREFJW-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.26
Rot. Bonds5

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

4-[[2-(3-acetamidophenyl)imidazol-1-yl]methyl]benzoic acid (PubChem CID 82559468) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[[2-(3-acetamidophenyl)imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3-acetamidophenyl)imidazol-1-yl]methyl]benzoic acid
PubChem CID82559468
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name4-[[2-(3-acetamidophenyl)imidazol-1-yl]methyl]benzoic acid
SMILESCC(=O)Nc1cccc(-c2nccn2Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H17N3O3/c1-13(23)21-17-4-2-3-16(11-17)18-20-9-10-22(18)12-14-5-7-15(8-6-14)19(24)25/h2-11H,12H2,1H3,(H,21,23)(H,24,25)
InChIKeyHEQXUIVVAREFJW-UHFFFAOYSA-N
XLogP3.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-acetamidophenyl)imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-(3-acetamidophenyl)imidazol-1-yl]methyl]benzoic acid (CID 82559468) is 4-[[2-(3-acetamidophenyl)imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(3-acetamidophenyl)imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(3-acetamidophenyl)imidazol-1-yl]methyl]benzoic acid is CC(=O)Nc1cccc(-c2nccn2Cc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[2-(3-acetamidophenyl)imidazol-1-yl]methyl]benzoic acid?
The InChIKey is HEQXUIVVAREFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-13(23)21-17-4-2-3-16(11-17)18-20-9-10-22(18)12-14-5-7-15(8-6-14)19(24)25/h2-11H,12H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 4-[[2-(3-acetamidophenyl)imidazol-1-yl]methyl]benzoic acid?
4-[[2-(3-acetamidophenyl)imidazol-1-yl]methyl]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-acetamidophenyl)imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 82559468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).