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

• ChemBase ID: 207329
• Molecular Formular: C18H13ClFNO3
• Molecular Mass: 345.7521232
• Monoisotopic Mass: 345.05679918
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1cc(c(cc1)F)Cl
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H13ClFNO3/c1-10-6-17(22)24-18-12(10)3-5-16-13(18)8-21(9-23-16)11-2-4-15(20)14(19)7-11/h2-7H,8-9H2,1H3
• InChIKey: PHCGFHVONOJNPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263239
• PubChem CID: 1779401

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4429226
• LogD (pH = 7.4): 4.4429226
• Log P: 4.4429226
• Molar Refractivity: 89.1967 cm^3
• Polarizability: 33.511944 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