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

• ChemBase ID: 193590
• Molecular Formular: C28H24O5
• Molecular Mass: 440.48716
• Monoisotopic Mass: 440.16237387
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCc1ccc(C=C)cc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: C=Cc1ccc(cc1)COc1cc2occ(c(=O)c2cc1CC)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H24O5/c1-3-18-5-7-19(8-6-18)16-32-25-15-26-22(13-20(25)4-2)28(29)23(17-33-26)21-9-10-24-27(14-21)31-12-11-30-24/h3,5-10,13-15,17H,1,4,11-12,16H2,2H3
• InChIKey: RGEFRPIYTNMSAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249500
• PubChem CID: 1603774

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.112195
• LogD (pH = 7.4): 6.112195
• Log P: 6.112195
• Molar Refractivity: 127.1019 cm^3
• Polarizability: 48.80294 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds