9-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 206082
• Molecular Formular: C24H17ClFNO3
• Molecular Mass: 421.8480832
• Monoisotopic Mass: 421.08809931
• SMILES: c12c3c(OCN(C3)Cc3c(Cl)cccc3F)ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c1CN(COc1cc2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C24H17ClFNO3/c25-20-7-4-8-21(26)18(20)12-27-13-19-22(29-14-27)10-9-16-17(11-23(28)30-24(16)19)15-5-2-1-3-6-15/h1-11H,12-14H2
• InChIKey: VJDBZEWZLVWWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164261992
• PubChem CID: 1806721

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4075203
• LogD (pH = 7.4): 5.410047
• Log P: 5.4100795
• Molar Refractivity: 122.5815 cm^3
• Polarizability: 43.40092 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