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

C19H19NO4 — CID 16581545

IUPAC(4-ethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCCc1ccc(OC(=O)CN2C(=O)C(C)Oc3ccccc32)cc1
InChIInChI=1S/C19H19NO4/c1-3-14-8-10-15(11-9-14)24-18(21)12-20-16-6-4-5-7-17(16)23-13(2)19(20)22/h4-11,13H,3,12H2,1-2H3
InChIKeyJWVJYXCWROXDIN-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.97
Rot. Bonds4

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

(4-ethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 16581545) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (4-ethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name(4-ethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID16581545
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(4-ethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCCc1ccc(OC(=O)CN2C(=O)C(C)Oc3ccccc32)cc1
InChIInChI=1S/C19H19NO4/c1-3-14-8-10-15(11-9-14)24-18(21)12-20-16-6-4-5-7-17(16)23-13(2)19(20)22/h4-11,13H,3,12H2,1-2H3
InChIKeyJWVJYXCWROXDIN-UHFFFAOYSA-N
XLogP2.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of (4-ethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate (CID 16581545) is (4-ethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for (4-ethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for (4-ethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate is CCc1ccc(OC(=O)CN2C(=O)C(C)Oc3ccccc32)cc1.
What is the InChIKey of (4-ethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is JWVJYXCWROXDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-14-8-10-15(11-9-14)24-18(21)12-20-16-6-4-5-7-17(16)23-13(2)19(20)22/h4-11,13H,3,12H2,1-2H3.
What are the key properties of (4-ethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
(4-ethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 325.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 16581545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).