2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one

C17H13NO2 — CID 4885938

IUPAC2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one
SMILESCc1ccc(C=Cc2nc(=O)c3ccccc3o2)cc1
InChIInChI=1S/C17H13NO2/c1-12-6-8-13(9-7-12)10-11-16-18-17(19)14-4-2-3-5-15(14)20-16/h2-11H,1H3
InChIKeyMDHPNNJGDBTOOB-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.67
Rot. Bonds2

About 2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one

2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one (PubChem CID 4885938) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one
PubChem CID4885938
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one
SMILESCc1ccc(C=Cc2nc(=O)c3ccccc3o2)cc1
InChIInChI=1S/C17H13NO2/c1-12-6-8-13(9-7-12)10-11-16-18-17(19)14-4-2-3-5-15(14)20-16/h2-11H,1H3
InChIKeyMDHPNNJGDBTOOB-UHFFFAOYSA-N
XLogP3.67
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one 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-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one?
The IUPAC name of 2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one (CID 4885938) is 2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one?
The canonical SMILES for 2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one is Cc1ccc(C=Cc2nc(=O)c3ccccc3o2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one?
The InChIKey is MDHPNNJGDBTOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2/c1-12-6-8-13(9-7-12)10-11-16-18-17(19)14-4-2-3-5-15(14)20-16/h2-11H,1H3.
What are the key properties of 2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one?
2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one has a molecular weight of 263.30 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one is sourced from PubChem (CID 4885938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).