9-(4-bromo-2-methylphenyl)-4-propyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 204309
• Molecular Formular: C21H20BrNO3
• Molecular Mass: 414.2924
• Monoisotopic Mass: 413.06265551
• SMILES: c12c3c(c(cc(=O)o3)CCC)ccc2OCN(C1)c1c(cc(cc1)Br)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1C)Br
• InChI: InChI=1S/C21H20BrNO3/c1-3-4-14-10-20(24)26-21-16(14)6-8-19-17(21)11-23(12-25-19)18-7-5-15(22)9-13(18)2/h5-10H,3-4,11-12H2,1-2H3
• InChIKey: IOLPVTUOCWGBLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-bromo-2-methylphenyl)-4-propyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-(4-bromo-2-methylphenyl)-4-propyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164260219
• PubChem CID: 1768379

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8674874
• LogD (pH = 7.4): 5.8674874
• Log P: 5.8674874
• Molar Refractivity: 106.0415 cm^3
• Polarizability: 40.0718 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds