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

• ChemBase ID: 198103
• Molecular Formular: C31H26O8
• Molecular Mass: 526.53334
• Monoisotopic Mass: 526.16276779
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OCc1c2c(oc(=O)c1)cc(cc2)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OCc1cc(=O)oc3c1ccc(c3)OC)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C31H26O8/c1-3-4-19-11-23-27(38-17-24(31(23)33)18-5-8-25-29(12-18)36-10-9-35-25)15-26(19)37-16-20-13-30(32)39-28-14-21(34-2)6-7-22(20)28/h5-8,11-15,17H,3-4,9-10,16H2,1-2H3
• InChIKey: VMDFFQSNKQQIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(7-methoxy-2-oxo-2H-chromen-4-yl)methoxy]-6-propyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-6-propylchromen-4-one

Database IDs

• PubChem SID: 164254013
• PubChem CID: 1752424

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.258477
• LogD (pH = 7.4): 5.258477
• Log P: 5.258477
• Molar Refractivity: 143.2112 cm^3
• Polarizability: 55.035442 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds