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

• ChemBase ID: 205232
• Molecular Formular: C27H24ClNO4
• Molecular Mass: 461.93676
• Monoisotopic Mass: 461.13938593
• SMILES: c12c(c(c3c(c2)CN(CO3)CCc2ccc(Cl)cc2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C27H24ClNO4/c1-17-26-20(15-29(16-32-26)12-11-18-3-7-21(28)8-4-18)13-24-23(14-25(30)33-27(17)24)19-5-9-22(31-2)10-6-19/h3-10,13-14H,11-12,15-16H2,1-2H3
• InChIKey: PFRZNLYBZOSCEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261142
• PubChem CID: 1772373

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.563589
• LogD (pH = 7.4): 5.9051156
• Log P: 5.911789
• Molar Refractivity: 138.6245 cm^3
• Polarizability: 49.775017 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds