2-[(E)-2-(furan-2-yl)ethenyl]-6,7-dimethoxy-4H-3,1-benzoxazin-4-one

• ChemBase ID: 193258
• Molecular Formular: C16H13NO5
• Molecular Mass: 299.27812
• Monoisotopic Mass: 299.07937252
• SMILES: c12c(=O)oc(nc1cc(c(c2)OC)OC)/C=C/c1occc1
• Canonical SMILES: COc1cc2nc(/C=C/c3ccco3)oc(=O)c2cc1OC
• InChI: InChI=1S/C16H13NO5/c1-19-13-8-11-12(9-14(13)20-2)17-15(22-16(11)18)6-5-10-4-3-7-21-10/h3-9H,1-2H3/b6-5+
• InChIKey: KCBPQAFVRRQFCT-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(furan-2-yl)ethenyl]-6,7-dimethoxy-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 2-[(E)-2-(furan-2-yl)ethenyl]-6,7-dimethoxy-3,1-benzoxazin-4-one

Database IDs

• PubChem SID: 164249168
• PubChem CID: 5735895

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6069367
• LogD (pH = 7.4): 2.6069372
• Log P: 2.6069372
• Molar Refractivity: 81.1736 cm^3
• Polarizability: 29.783274 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds