3-(3-chloro-4-methoxyphenyl)-10-methyl-6-phenyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 207302
• Molecular Formular: C25H20ClNO4
• Molecular Mass: 433.8836
• Monoisotopic Mass: 433.10808581
• SMILES: c12c(c(c3c(c2)CN(CO3)c2cc(c(cc2)OC)Cl)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: COc1ccc(cc1Cl)N1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C25H20ClNO4/c1-15-24-17(13-27(14-30-24)18-8-9-22(29-2)21(26)11-18)10-20-19(12-23(28)31-25(15)20)16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3
• InChIKey: RJWIWIMEBDJFLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-methoxyphenyl)-10-methyl-6-phenyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-(3-chloro-4-methoxyphenyl)-10-methyl-6-phenyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164263212
• PubChem CID: 1778643

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.789775
• LogD (pH = 7.4): 5.789775
• Log P: 5.789775
• Molar Refractivity: 129.7554 cm^3
• Polarizability: 45.810436 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds