2-methyl-4-phenacyl-1,4-benzoxazin-3-one

C17H15NO3 — CID 652084

IUPAC2-methyl-4-phenacyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(CC(=O)c2ccccc2)C1=O
InChIInChI=1S/C17H15NO3/c1-12-17(20)18(14-9-5-6-10-16(14)21-12)11-15(19)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3
InChIKeyCGTOKAYFCWTCMG-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.68
Rot. Bonds3

About 2-methyl-4-phenacyl-1,4-benzoxazin-3-one

2-methyl-4-phenacyl-1,4-benzoxazin-3-one (PubChem CID 652084) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-methyl-4-phenacyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-4-phenacyl-1,4-benzoxazin-3-one
PubChem CID652084
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-methyl-4-phenacyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccccc2N(CC(=O)c2ccccc2)C1=O
InChIInChI=1S/C17H15NO3/c1-12-17(20)18(14-9-5-6-10-16(14)21-12)11-15(19)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3
InChIKeyCGTOKAYFCWTCMG-UHFFFAOYSA-N
XLogP2.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methyl-4-phenacyl-1,4-benzoxazin-3-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-methyl-4-phenacyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-4-phenacyl-1,4-benzoxazin-3-one (CID 652084) is 2-methyl-4-phenacyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-4-phenacyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-4-phenacyl-1,4-benzoxazin-3-one is CC1Oc2ccccc2N(CC(=O)c2ccccc2)C1=O.
What is the InChIKey of 2-methyl-4-phenacyl-1,4-benzoxazin-3-one?
The InChIKey is CGTOKAYFCWTCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12-17(20)18(14-9-5-6-10-16(14)21-12)11-15(19)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3.
What are the key properties of 2-methyl-4-phenacyl-1,4-benzoxazin-3-one?
2-methyl-4-phenacyl-1,4-benzoxazin-3-one has a molecular weight of 281.31 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenacyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 652084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).