9-(5-chloro-2,4-dimethoxyphenyl)-4-phenyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 205477
• Molecular Formular: C25H20ClNO5
• Molecular Mass: 449.883
• Monoisotopic Mass: 449.10300043
• SMILES: c12c3CN(c4cc(c(cc4OC)OC)Cl)COc3ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: COc1cc(OC)c(cc1N1COc2c(C1)c1oc(=O)cc(c1cc2)c1ccccc1)Cl
• InChI: InChI=1S/C25H20ClNO5/c1-29-22-12-23(30-2)20(11-19(22)26)27-13-18-21(31-14-27)9-8-16-17(10-24(28)32-25(16)18)15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3
• InChIKey: RWVGCHKWQXJXJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261387
• PubChem CID: 1773413

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.118682
• LogD (pH = 7.4): 5.118682
• Log P: 5.118682
• Molar Refractivity: 131.1774 cm^3
• Polarizability: 46.57058 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds