3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4H-chromen-4-one

• ChemBase ID: 196769
• Molecular Formular: C27H21FO6
• Molecular Mass: 460.4504432
• Monoisotopic Mass: 460.13221661
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)c1ccc(cc1)F)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)c1ccc(cc1)F)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H21FO6/c1-2-16-11-20-25(13-24(16)34-15-22(29)17-3-6-19(28)7-4-17)33-14-21(27(20)30)18-5-8-23-26(12-18)32-10-9-31-23/h3-8,11-14H,2,9-10,15H2,1H3
• InChIKey: RQAWGCLJMQSMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-[2-(4-fluorophenyl)-2-oxoethoxy]-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-4-one

Database IDs

• PubChem SID: 164252679
• PubChem CID: 1535718

CALCULATED PROPERTIES

• Acid pKa: 16.723854
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.0259438
• LogD (pH = 7.4): 5.0259438
• Log P: 5.0259438
• Molar Refractivity: 122.9211 cm^3
• Polarizability: 46.86972 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds