4-[(2,5-dimethylphenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one

C19H21NO2 — CID 647563

IUPAC4-[(2,5-dimethylphenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
SMILESCc1ccc(C)c(CN2C(=O)C(C)Oc3ccc(C)cc32)c1
InChIInChI=1S/C19H21NO2/c1-12-5-7-14(3)16(9-12)11-20-17-10-13(2)6-8-18(17)22-15(4)19(20)21/h5-10,15H,11H2,1-4H3
InChIKeyDSYPIEILNKNBHR-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.93
Rot. Bonds2

About 4-[(2,5-dimethylphenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one

4-[(2,5-dimethylphenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one (PubChem CID 647563) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
PubChem CID647563
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name4-[(2,5-dimethylphenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
SMILESCc1ccc(C)c(CN2C(=O)C(C)Oc3ccc(C)cc32)c1
InChIInChI=1S/C19H21NO2/c1-12-5-7-14(3)16(9-12)11-20-17-10-13(2)6-8-18(17)22-15(4)19(20)21/h5-10,15H,11H2,1-4H3
InChIKeyDSYPIEILNKNBHR-UHFFFAOYSA-N
XLogP3.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(2,5-dimethylphenyl)methyl]-2,6-dimethyl-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 4-[(2,5-dimethylphenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(2,5-dimethylphenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one (CID 647563) is 4-[(2,5-dimethylphenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(2,5-dimethylphenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one is Cc1ccc(C)c(CN2C(=O)C(C)Oc3ccc(C)cc32)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is DSYPIEILNKNBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-12-5-7-14(3)16(9-12)11-20-17-10-13(2)6-8-18(17)22-15(4)19(20)21/h5-10,15H,11H2,1-4H3.
What are the key properties of 4-[(2,5-dimethylphenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one?
4-[(2,5-dimethylphenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 295.38 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 647563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).