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

• ChemBase ID: 205900
• Molecular Formular: C25H20BrNO3
• Molecular Mass: 462.3352
• Monoisotopic Mass: 461.06265551
• SMILES: c12c(c(c3c(c2)CN(CO3)c2cc(c(cc2)Br)C)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: O=c1oc2c(C)c3OCN(Cc3cc2c(c1)c1ccccc1)c1ccc(c(c1)C)Br
• InChI: InChI=1S/C25H20BrNO3/c1-15-10-19(8-9-22(15)26)27-13-18-11-21-20(17-6-4-3-5-7-17)12-23(28)30-25(21)16(2)24(18)29-14-27/h3-12H,13-14H2,1-2H3
• InChIKey: WKISXLXXSIMICE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261810
• PubChem CID: 1775294

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.6255755
• LogD (pH = 7.4): 6.6255755
• Log P: 6.6255755
• Molar Refractivity: 131.1514 cm^3
• Polarizability: 45.861713 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds