3-(4-fluorophenoxy)-8-methyl-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 181923
• Molecular Formular: C18H13FO5
• Molecular Mass: 328.2912232
• Monoisotopic Mass: 328.07470174
• SMILES: c12c(occ(c1=O)Oc1ccc(F)cc1)c(c(OC(=O)C)cc2)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1C)occ(c2=O)Oc1ccc(cc1)F
• InChI: InChI=1S/C18H13FO5/c1-10-15(23-11(2)20)8-7-14-17(21)16(9-22-18(10)14)24-13-5-3-12(19)4-6-13/h3-9H,1-2H3
• InChIKey: DHWKNTSDDLNJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenoxy)-8-methyl-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(4-fluorophenoxy)-8-methyl-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164237833
• PubChem CID: 854187

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.489893
• LogD (pH = 7.4): 3.489893
• Log P: 3.489893
• Molar Refractivity: 83.9054 cm^3
• Polarizability: 31.796844 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds