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

• ChemBase ID: 206138
• Molecular Formular: C25H19ClFNO4
• Molecular Mass: 451.8740632
• Monoisotopic Mass: 451.09866399
• SMILES: c12c3c(OCN(C3)Cc3c(Cl)cccc3F)ccc1c(cc(=O)o2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C25H19ClFNO4/c1-30-16-7-5-15(6-8-16)18-11-24(29)32-25-17(18)9-10-23-20(25)13-28(14-31-23)12-19-21(26)3-2-4-22(19)27/h2-11H,12-14H2,1H3
• InChIKey: ABRROGRUUBQHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262048
• PubChem CID: 1806911

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2497964
• LogD (pH = 7.4): 5.252375
• Log P: 5.252408
• Molar Refractivity: 129.0447 cm^3
• Polarizability: 45.933475 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds