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

• ChemBase ID: 205332
• Molecular Formular: C19H15ClFNO3
• Molecular Mass: 359.7787032
• Monoisotopic Mass: 359.07244925
• SMILES: c12c3CN(c4cc(c(cc4)F)Cl)COc3ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: Clc1cc(ccc1F)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C19H15ClFNO3/c1-10-11(2)19(23)25-18-13(10)4-6-17-14(18)8-22(9-24-17)12-3-5-16(21)15(20)7-12/h3-7H,8-9H2,1-2H3
• InChIKey: WYGWENDEGMMCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261242
• PubChem CID: 1772734

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.838473
• LogD (pH = 7.4): 4.838473
• Log P: 4.838473
• Molar Refractivity: 93.5538 cm^3
• Polarizability: 35.342102 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds