2-[2-(1H-imidazol-2-yl)pent-4-enoxycarbonyl]benzoic acid

C16H16N2O4 — CID 70434305

IUPAC2-[2-(1H-imidazol-2-yl)pent-4-enoxycarbonyl]benzoic acid
SMILESC=CCC(COC(=O)c1ccccc1C(=O)O)c1ncc[nH]1
InChIInChI=1S/C16H16N2O4/c1-2-5-11(14-17-8-9-18-14)10-22-16(21)13-7-4-3-6-12(13)15(19)20/h2-4,6-9,11H,1,5,10H2,(H,17,18)(H,19,20)
InChIKeyFQDBLSBMZVGJPM-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.62
Rot. Bonds7

About 2-[2-(1H-imidazol-2-yl)pent-4-enoxycarbonyl]benzoic acid

2-[2-(1H-imidazol-2-yl)pent-4-enoxycarbonyl]benzoic acid (PubChem CID 70434305) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-2-yl)pent-4-enoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-imidazol-2-yl)pent-4-enoxycarbonyl]benzoic acid
PubChem CID70434305
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-[2-(1H-imidazol-2-yl)pent-4-enoxycarbonyl]benzoic acid
SMILESC=CCC(COC(=O)c1ccccc1C(=O)O)c1ncc[nH]1
InChIInChI=1S/C16H16N2O4/c1-2-5-11(14-17-8-9-18-14)10-22-16(21)13-7-4-3-6-12(13)15(19)20/h2-4,6-9,11H,1,5,10H2,(H,17,18)(H,19,20)
InChIKeyFQDBLSBMZVGJPM-UHFFFAOYSA-N
XLogP2.62
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(1H-imidazol-2-yl)pent-4-enoxycarbonyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-2-yl)pent-4-enoxycarbonyl]benzoic acid?
The IUPAC name of 2-[2-(1H-imidazol-2-yl)pent-4-enoxycarbonyl]benzoic acid (CID 70434305) is 2-[2-(1H-imidazol-2-yl)pent-4-enoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[2-(1H-imidazol-2-yl)pent-4-enoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[2-(1H-imidazol-2-yl)pent-4-enoxycarbonyl]benzoic acid is C=CCC(COC(=O)c1ccccc1C(=O)O)c1ncc[nH]1.
What is the InChIKey of 2-[2-(1H-imidazol-2-yl)pent-4-enoxycarbonyl]benzoic acid?
The InChIKey is FQDBLSBMZVGJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-2-5-11(14-17-8-9-18-14)10-22-16(21)13-7-4-3-6-12(13)15(19)20/h2-4,6-9,11H,1,5,10H2,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(1H-imidazol-2-yl)pent-4-enoxycarbonyl]benzoic acid?
2-[2-(1H-imidazol-2-yl)pent-4-enoxycarbonyl]benzoic acid has a molecular weight of 300.31 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-2-yl)pent-4-enoxycarbonyl]benzoic acid is sourced from PubChem (CID 70434305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).