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

• ChemBase ID: 207641
• Molecular Formular: C27H24ClNO5
• Molecular Mass: 477.93616
• Monoisotopic Mass: 477.13430055
• SMILES: c12c3c(c(cc(=O)o3)c3ccccc3)cc(c1OCN(C2)CCc1cc(c(cc1)OC)OC)Cl
• Canonical SMILES: COc1cc(CCN2COc3c(C2)c2oc(=O)cc(c2cc3Cl)c2ccccc2)ccc1OC
• InChI: InChI=1S/C27H24ClNO5/c1-31-23-9-8-17(12-24(23)32-2)10-11-29-15-21-26-20(13-22(28)27(21)33-16-29)19(14-25(30)34-26)18-6-4-3-5-7-18/h3-9,12-14H,10-11,15-16H2,1-2H3
• InChIKey: FUEFCSOCSUNDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-9-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 6-chloro-9-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164263551
• PubChem CID: 1780438

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.1934776
• LogD (pH = 7.4): 5.2400684
• Log P: 5.240696
• Molar Refractivity: 140.0465 cm^3
• Polarizability: 50.55776 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds