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

• ChemBase ID: 204875
• Molecular Formular: C33H29NO4
• Molecular Mass: 503.58766
• Monoisotopic Mass: 503.20965841
• SMILES: c12c(c(c3c(c2)CN(CO3)CC(c2ccccc2)c2ccccc2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H29NO4/c1-22-32-26(17-29-28(18-31(35)38-33(22)29)25-13-15-27(36-2)16-14-25)19-34(21-37-32)20-30(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-18,30H,19-21H2,1-2H3
• InChIKey: QJGXHCSLECIGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260785
• PubChem CID: 1770656

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.7994676
• LogD (pH = 7.4): 6.7589755
• Log P: 6.806521
• Molar Refractivity: 158.3863 cm^3
• Polarizability: 57.53764 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds