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

• ChemBase ID: 184452
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H18O5/c1-3-12-8-14-18(10-17(12)22-2)25-11-15(20(14)21)13-4-5-16-19(9-13)24-7-6-23-16/h4-5,8-11H,3,6-7H2,1-2H3
• InChIKey: OJLPJUFRXNGYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240362
• PubChem CID: 763988

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6510196
• LogD (pH = 7.4): 3.6510196
• Log P: 3.6510196
• Molar Refractivity: 92.803 cm^3
• Polarizability: 35.703346 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds