3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl 2-methylbenzoate

• ChemBase ID: 193604
• Molecular Formular: C28H24O6
• Molecular Mass: 456.48656
• Monoisotopic Mass: 456.15728849
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1c(C)cccc1)c(c2)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)c1ccccc1C)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C28H24O6/c1-4-18-13-21-24(15-23(18)34-28(30)20-8-6-5-7-16(20)2)33-17(3)26(27(21)29)19-9-10-22-25(14-19)32-12-11-31-22/h5-10,13-15H,4,11-12H2,1-3H3
• InChIKey: FISLXTRLSZMNFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl 2-methylbenzoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl 2-methylbenzoate

Database IDs

• PubChem SID: 164249514
• PubChem CID: 3742744

CALCULATED PROPERTIES

• Molar Refractivity: 129.003 cm^3
• Polarizability: 48.937412 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.1856203
• LogD (pH = 7.4): 6.1856203
• Log P: 6.1856203

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds