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

• ChemBase ID: 195492
• Molecular Formular: C28H24O7
• Molecular Mass: 472.48596
• Monoisotopic Mass: 472.15220311
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)OCc1ccccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)OCc1ccccc1)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H24O7/c1-2-19-12-21-25(14-24(19)34-17-27(29)35-15-18-6-4-3-5-7-18)33-16-22(28(21)30)20-8-9-23-26(13-20)32-11-10-31-23/h3-9,12-14,16H,2,10-11,15,17H2,1H3
• InChIKey: ASCPZDBQTLZRER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: benzyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164251402
• PubChem CID: 1535693

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.99937
• LogD (pH = 7.4): 4.99937
• Log P: 4.99937
• Molar Refractivity: 128.2693 cm^3
• Polarizability: 49.74532 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds