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

• ChemBase ID: 205264
• Molecular Formular: C26H22BrNO4
• Molecular Mass: 492.36118
• Monoisotopic Mass: 491.07322019
• SMILES: c12c(c(c3c(c2)CN(CO3)c2cc(c(cc2)Br)C)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(c(c1)C)Br
• InChI: InChI=1S/C26H22BrNO4/c1-15-10-19(6-9-23(15)27)28-13-18-11-22-21(17-4-7-20(30-3)8-5-17)12-24(29)32-26(22)16(2)25(18)31-14-28/h4-12H,13-14H2,1-3H3
• InChIKey: DNGOTVRHDXPCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261174
• PubChem CID: 1772494

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.467904
• LogD (pH = 7.4): 6.467904
• Log P: 6.467904
• Molar Refractivity: 137.6146 cm^3
• Polarizability: 48.401047 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds