9-(2H-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 204794
• Molecular Formular: C25H19NO6
• Molecular Mass: 429.42146
• Monoisotopic Mass: 429.12123733
• SMILES: c12c3CN(c4cc5c(OCO5)cc4)COc3ccc1c(cc(=O)o2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H19NO6/c1-28-17-5-2-15(3-6-17)19-11-24(27)32-25-18(19)7-9-21-20(25)12-26(13-29-21)16-4-8-22-23(10-16)31-14-30-22/h2-11H,12-14H2,1H3
• InChIKey: YNABFIBAVJKFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2H-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-(2H-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164260704
• PubChem CID: 1770413

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.2955422
• LogD (pH = 7.4): 4.2955422
• Log P: 4.2955422
• Molar Refractivity: 125.6763 cm^3
• Polarizability: 44.6336 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds