[3-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate

C16H12N2O3 — CID 135796465

IUPAC[3-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C16H12N2O3/c1-10(19)21-12-6-4-5-11(9-12)15-17-14-8-3-2-7-13(14)16(20)18-15/h2-9H,1H3,(H,17,18,20)
InChIKeyRAPQKVQJRFXKQJ-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.52
Rot. Bonds2

About [3-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate

[3-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate (PubChem CID 135796465) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is [3-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate
PubChem CID135796465
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name[3-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C16H12N2O3/c1-10(19)21-12-6-4-5-11(9-12)15-17-14-8-3-2-7-13(14)16(20)18-15/h2-9H,1H3,(H,17,18,20)
InChIKeyRAPQKVQJRFXKQJ-UHFFFAOYSA-N
XLogP2.52
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate 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 [3-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate?
The IUPAC name of [3-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate (CID 135796465) is [3-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate.
What is the SMILES notation for [3-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate?
The canonical SMILES for [3-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate is CC(=O)Oc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1.
What is the InChIKey of [3-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate?
The InChIKey is RAPQKVQJRFXKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-10(19)21-12-6-4-5-11(9-12)15-17-14-8-3-2-7-13(14)16(20)18-15/h2-9H,1H3,(H,17,18,20).
What are the key properties of [3-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate?
[3-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate has a molecular weight of 280.28 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate is sourced from PubChem (CID 135796465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).