[4-(8-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate

C17H13NO4 — CID 683242

IUPAC[4-(8-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc3c(C)cccc3c(=O)o2)cc1
InChIInChI=1S/C17H13NO4/c1-10-4-3-5-14-15(10)18-16(22-17(14)20)12-6-8-13(9-7-12)21-11(2)19/h3-9H,1-2H3
InChIKeyBEQCFIOJVHIVEG-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.09
Rot. Bonds2

About [4-(8-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate

[4-(8-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate (PubChem CID 683242) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is [4-(8-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(8-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate
PubChem CID683242
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name[4-(8-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc3c(C)cccc3c(=O)o2)cc1
InChIInChI=1S/C17H13NO4/c1-10-4-3-5-14-15(10)18-16(22-17(14)20)12-6-8-13(9-7-12)21-11(2)19/h3-9H,1-2H3
InChIKeyBEQCFIOJVHIVEG-UHFFFAOYSA-N
XLogP3.09
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(8-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate?
The IUPAC name of [4-(8-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate (CID 683242) is [4-(8-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(8-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate?
The canonical SMILES for [4-(8-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate is CC(=O)Oc1ccc(-c2nc3c(C)cccc3c(=O)o2)cc1.
What is the InChIKey of [4-(8-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate?
The InChIKey is BEQCFIOJVHIVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-10-4-3-5-14-15(10)18-16(22-17(14)20)12-6-8-13(9-7-12)21-11(2)19/h3-9H,1-2H3.
What are the key properties of [4-(8-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate?
[4-(8-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate has a molecular weight of 295.29 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl] acetate is sourced from PubChem (CID 683242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).