3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-6-propyl-4H-chromen-4-one

• ChemBase ID: 197618
• Molecular Formular: C32H28O7
• Molecular Mass: 524.56052
• Monoisotopic Mass: 524.18350324
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OCc1c2c(oc(=O)c1)cc(cc2C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OCc1cc(=O)oc3c1c(C)cc(c3)C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H28O7/c1-4-5-21-12-23-27(38-17-24(32(23)34)20-6-7-25-28(13-20)36-9-8-35-25)15-26(21)37-16-22-14-30(33)39-29-11-18(2)10-19(3)31(22)29/h6-7,10-15,17H,4-5,8-9,16H2,1-3H3
• InChIKey: XBDHZJIPYZGSQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(5,7-dimethyl-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-[(5,7-dimethyl-2-oxochromen-4-yl)methoxy]-6-propylchromen-4-one

Database IDs

• PubChem SID: 164253528
• PubChem CID: 1751404

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.4429913
• LogD (pH = 7.4): 6.4429913
• Log P: 6.4429913
• Molar Refractivity: 146.8304 cm^3
• Polarizability: 56.03391 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds