2-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,4-dihydro-2H-1,3-benzoxazin-4-one

• ChemBase ID: 210600
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: N1C(=O)c2c(OC1c1cc(c(OCC(=C)C)cc1)OC)cccc2
• Canonical SMILES: COc1cc(ccc1OCC(=C)C)C1NC(=O)c2c(O1)cccc2
• InChI: InChI=1S/C19H19NO4/c1-12(2)11-23-16-9-8-13(10-17(16)22-3)19-20-18(21)14-6-4-5-7-15(14)24-19/h4-10,19H,1,11H2,2-3H3,(H,20,21)
• InChIKey: YHAPJHQNXDQHMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,4-dihydro-2H-1,3-benzoxazin-4-one
• IUPAC Traditional name: 2-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-2,3-dihydro-1,3-benzoxazin-4-one

Database IDs

• PubChem SID: 164266510
• PubChem CID: 4836834

CALCULATED PROPERTIES

• Acid pKa: 13.574209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4279857
• LogD (pH = 7.4): 3.4279854
• Log P: 3.4279857
• Molar Refractivity: 90.2486 cm^3
• Polarizability: 34.856537 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds