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

• ChemBase ID: 206550
• Molecular Formular: C26H22ClNO3
• Molecular Mass: 431.91078
• Monoisotopic Mass: 431.12882125
• SMILES: c12c(c(c3c(c2)CN(CO3)CCc2ccc(Cl)cc2)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)CCN1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C26H22ClNO3/c1-17-25-20(15-28(16-30-25)12-11-18-7-9-21(27)10-8-18)13-23-22(14-24(29)31-26(17)23)19-5-3-2-4-6-19/h2-10,13-14H,11-12,15-16H2,1H3
• InChIKey: OLKXYKBQMRVCJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262460
• PubChem CID: 1775924

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.726841
• LogD (pH = 7.4): 6.0629406
• Log P: 6.06946
• Molar Refractivity: 132.1613 cm^3
• Polarizability: 47.259594 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds