3-(3,4-dimethoxyphenyl)-6-fluoro-4-methyl-2H-chromen-2-one

• ChemBase ID: 99070
• Molecular Formular: C18H15FO4
• Molecular Mass: 314.3077032
• Monoisotopic Mass: 314.09543718
• SMILES: o1c2c(cc(cc2)F)c(c(c1=O)c1ccc(c(c1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)c1c(=O)oc2c(c1C)cc(cc2)F
• InChI: InChI=1S/C18H15FO4/c1-10-13-9-12(19)5-7-14(13)23-18(20)17(10)11-4-6-15(21-2)16(8-11)22-3/h4-9H,1-3H3
• InChIKey: PNMOEDQKHRDUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-6-fluoro-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-6-fluoro-4-methylchromen-2-one
• Synonyms: 3-(3,4-Dimethoxyphenyl)-6-fluoro-4-methylcoumarin

Database IDs

• MDL Number: MFCD03094362
• PubChem SID: 162085367
• PubChem CID: 2778541

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5782015
• LogD (pH = 7.4): 3.5782015
• Log P: 3.5782015
• Molar Refractivity: 83.4255 cm^3
• Polarizability: 31.909735 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant