[2-(1-imidazol-1-ylpropan-2-yl)phenyl] benzoate

C19H18N2O2 — CID 101092961

IUPAC[2-(1-imidazol-1-ylpropan-2-yl)phenyl] benzoate
SMILESCC(Cn1ccnc1)c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C19H18N2O2/c1-15(13-21-12-11-20-14-21)17-9-5-6-10-18(17)23-19(22)16-7-3-2-4-8-16/h2-12,14-15H,13H2,1H3
InChIKeyNSBSUSNQJIQNGA-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.91
Rot. Bonds5

About [2-(1-imidazol-1-ylpropan-2-yl)phenyl] benzoate

[2-(1-imidazol-1-ylpropan-2-yl)phenyl] benzoate (PubChem CID 101092961) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is [2-(1-imidazol-1-ylpropan-2-yl)phenyl] benzoate.

Molecular Properties

Compound Name[2-(1-imidazol-1-ylpropan-2-yl)phenyl] benzoate
PubChem CID101092961
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name[2-(1-imidazol-1-ylpropan-2-yl)phenyl] benzoate
SMILESCC(Cn1ccnc1)c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C19H18N2O2/c1-15(13-21-12-11-20-14-21)17-9-5-6-10-18(17)23-19(22)16-7-3-2-4-8-16/h2-12,14-15H,13H2,1H3
InChIKeyNSBSUSNQJIQNGA-UHFFFAOYSA-N
XLogP3.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(1-imidazol-1-ylpropan-2-yl)phenyl] benzoate 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-(1-imidazol-1-ylpropan-2-yl)phenyl] benzoate?
The IUPAC name of [2-(1-imidazol-1-ylpropan-2-yl)phenyl] benzoate (CID 101092961) is [2-(1-imidazol-1-ylpropan-2-yl)phenyl] benzoate.
What is the SMILES notation for [2-(1-imidazol-1-ylpropan-2-yl)phenyl] benzoate?
The canonical SMILES for [2-(1-imidazol-1-ylpropan-2-yl)phenyl] benzoate is CC(Cn1ccnc1)c1ccccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-(1-imidazol-1-ylpropan-2-yl)phenyl] benzoate?
The InChIKey is NSBSUSNQJIQNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-15(13-21-12-11-20-14-21)17-9-5-6-10-18(17)23-19(22)16-7-3-2-4-8-16/h2-12,14-15H,13H2,1H3.
What are the key properties of [2-(1-imidazol-1-ylpropan-2-yl)phenyl] benzoate?
[2-(1-imidazol-1-ylpropan-2-yl)phenyl] benzoate has a molecular weight of 306.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-imidazol-1-ylpropan-2-yl)phenyl] benzoate is sourced from PubChem (CID 101092961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).