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

• ChemBase ID: 207147
• Molecular Formular: C23H15BrFNO3
• Molecular Mass: 452.2725032
• Monoisotopic Mass: 451.02193357
• SMILES: c12c3CN(c4c(cc(cc4)Br)F)COc3ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: Brc1ccc(c(c1)F)N1COc2c(C1)c1oc(=O)cc(c1cc2)c1ccccc1
• InChI: InChI=1S/C23H15BrFNO3/c24-15-6-8-20(19(25)10-15)26-12-18-21(28-13-26)9-7-16-17(11-22(27)29-23(16)18)14-4-2-1-3-5-14/h1-11H,12-13H2
• InChIKey: JGRNDUVQVJDNJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263057
• PubChem CID: 1778185

CALCULATED PROPERTIES

• Molar Refractivity: 121.2854 cm^3
• Polarizability: 42.07785 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7414346
• LogD (pH = 7.4): 5.7414346
• Log P: 5.7414346

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds