methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl]oxy}propanoate

• ChemBase ID: 182085
• Molecular Formular: C24H24O7
• Molecular Mass: 424.44316
• Monoisotopic Mass: 424.15220311
• SMILES: c1(c(=O)c2c(oc1)cc(OC(C(=O)OC)C)c(c2)CCC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(C(=O)OC)C)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H24O7/c1-4-5-16-10-17-21(12-20(16)31-14(2)24(26)27-3)30-13-18(23(17)25)15-6-7-19-22(11-15)29-9-8-28-19/h6-7,10-14H,4-5,8-9H2,1-3H3
• InChIKey: QXQKHJXHGYMXRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl]oxy}propanoate
• IUPAC Traditional name: methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl]oxy}propanoate

Database IDs

• PubChem SID: 164237995
• PubChem CID: 3750256

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.28823
• LogD (pH = 7.4): 4.28823
• Log P: 4.28823
• Molar Refractivity: 112.7516 cm^3
• Polarizability: 43.85923 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds