(2,3,6-trimethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate

C20H21NO4 — CID 24585860

IUPAC(2,3,6-trimethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCc1ccc(C)c(OC(=O)CN2C(=O)C(C)Oc3ccccc32)c1C
InChIInChI=1S/C20H21NO4/c1-12-9-10-13(2)19(14(12)3)25-18(22)11-21-16-7-5-6-8-17(16)24-15(4)20(21)23/h5-10,15H,11H2,1-4H3
InChIKeyVKHMLDFHKWLXDH-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.33
Rot. Bonds3

About (2,3,6-trimethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate

(2,3,6-trimethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 24585860) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID24585860
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(2,3,6-trimethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCc1ccc(C)c(OC(=O)CN2C(=O)C(C)Oc3ccccc32)c1C
InChIInChI=1S/C20H21NO4/c1-12-9-10-13(2)19(14(12)3)25-18(22)11-21-16-7-5-6-8-17(16)24-15(4)20(21)23/h5-10,15H,11H2,1-4H3
InChIKeyVKHMLDFHKWLXDH-UHFFFAOYSA-N
XLogP3.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,3,6-trimethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 16581507
(4-ethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 16581545
2-methyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3227578
N,N-dimethyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051578
2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62038277
cyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 30092379
[4-(4-cyanophenyl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 24585782
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
[4-(tetrazol-1-yl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 16581622
N-butyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132070
2-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 18131937
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of (2,3,6-trimethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate (CID 24585860) is (2,3,6-trimethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for (2,3,6-trimethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate is Cc1ccc(C)c(OC(=O)CN2C(=O)C(C)Oc3ccccc32)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is VKHMLDFHKWLXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-12-9-10-13(2)19(14(12)3)25-18(22)11-21-16-7-5-6-8-17(16)24-15(4)20(21)23/h5-10,15H,11H2,1-4H3.
What are the key properties of (2,3,6-trimethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
(2,3,6-trimethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 339.39 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 24585860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).