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

• ChemBase ID: 183086
• Molecular Formular: C23H22O7
• Molecular Mass: 410.41658
• Monoisotopic Mass: 410.13655304
• SMILES: c1(c(=O)c2c(oc1CC)cc(OC(C(=O)OC)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)CC)C
• InChI: InChI=1S/C23H22O7/c1-4-17-21(14-5-8-18-20(11-14)28-10-9-27-18)22(24)16-7-6-15(12-19(16)30-17)29-13(2)23(25)26-3/h5-8,11-13H,4,9-10H2,1-3H3
• InChIKey: AERIAYTYXLBWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238996
• PubChem CID: 3329957

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6102662
• LogD (pH = 7.4): 3.6102662
• Log P: 3.6102662
• Molar Refractivity: 108.8515 cm^3
• Polarizability: 42.0989 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds