2-[4-(acetyloxy)phenyl]-4-oxo-4H-3,1-benzoxazin-6-yl acetate

• ChemBase ID: 189944
• Molecular Formular: C18H13NO6
• Molecular Mass: 339.29892
• Monoisotopic Mass: 339.07428714
• SMILES: n1c(oc(=O)c2c1ccc(c2)OC(=O)C)c1ccc(OC(=O)C)cc1
• Canonical SMILES: CC(=O)Oc1ccc(cc1)c1nc2ccc(cc2c(=O)o1)OC(=O)C
• InChI: InChI=1S/C18H13NO6/c1-10(20)23-13-5-3-12(4-6-13)17-19-16-8-7-14(24-11(2)21)9-15(16)18(22)25-17/h3-9H,1-2H3
• InChIKey: PNSNLVGCQBLTLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(acetyloxy)phenyl]-4-oxo-4H-3,1-benzoxazin-6-yl acetate
• IUPAC Traditional name: 2-[4-(acetyloxy)phenyl]-4-oxo-3,1-benzoxazin-6-yl acetate

Database IDs

• PubChem SID: 164245854
• PubChem CID: 695618

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5712974
• LogD (pH = 7.4): 2.5712974
• Log P: 2.5712974
• Molar Refractivity: 88.3754 cm^3
• Polarizability: 33.219112 Å^3
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds