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

• ChemBase ID: 182919
• Molecular Formular: C23H22O7
• Molecular Mass: 410.41658
• Monoisotopic Mass: 410.13655304
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OCC(=O)OC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)OC)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H22O7/c1-3-4-15-9-16-20(11-19(15)30-13-22(24)26-2)29-12-17(23(16)25)14-5-6-18-21(10-14)28-8-7-27-18/h5-6,9-12H,3-4,7-8,13H2,1-2H3
• InChIKey: UULDPNRKZOCFLB-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}acetate
• IUPAC Traditional name: methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164238829
• PubChem CID: 984128

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7194657
• LogD (pH = 7.4): 3.7194657
• Log P: 3.7194657
• Molar Refractivity: 108.2577 cm^3
• Polarizability: 42.02432 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