methyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}propanoate

• ChemBase ID: 197532
• 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)CC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: COC(=O)C(Oc1cc2occ(c(=O)c2cc1CC)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C24H24O7/c1-4-15-10-17-21(12-20(15)31-14(2)24(26)27-3)30-13-18(23(17)25)16-6-7-19-22(11-16)29-9-5-8-28-19/h6-7,10-14H,4-5,8-9H2,1-3H3
• InChIKey: VWFXWHBBPKDZDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}propanoate
• IUPAC Traditional name: methyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl]oxy}propanoate

Database IDs

• PubChem SID: 164253442
• PubChem CID: 2937263

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.903621
• LogD (pH = 7.4): 3.903621
• Log P: 3.903621
• Molar Refractivity: 113.016 cm^3
• Polarizability: 43.85958 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