6,7-dimethoxy-2-(3-methoxyphenyl)-4H-3,1-benzoxazin-4-one

• ChemBase ID: 190796
• Molecular Formular: C17H15NO5
• Molecular Mass: 313.3047
• Monoisotopic Mass: 313.09502259
• SMILES: c12c(=O)oc(nc1cc(c(c2)OC)OC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2c(=O)o1)OC
• InChI: InChI=1S/C17H15NO5/c1-20-11-6-4-5-10(7-11)16-18-13-9-15(22-3)14(21-2)8-12(13)17(19)23-16/h4-9H,1-3H3
• InChIKey: OFYCNMYXFKQDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-(3-methoxyphenyl)-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 6,7-dimethoxy-2-(3-methoxyphenyl)-3,1-benzoxazin-4-one

Database IDs

• PubChem SID: 164246706
• PubChem CID: 883487

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8837616
• LogD (pH = 7.4): 2.8837616
• Log P: 2.8837616
• Molar Refractivity: 85.5002 cm^3
• Polarizability: 31.881191 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds