7-(benzyloxy)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4H-chromen-4-one

• ChemBase ID: 198339
• Molecular Formular: C28H26O5
• Molecular Mass: 442.50304
• Monoisotopic Mass: 442.17802393
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OCc1ccccc1)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCc1ccccc1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C28H26O5/c1-3-20-14-22-25(16-24(20)32-17-19-8-5-4-6-9-19)33-18(2)27(28(22)29)21-10-11-23-26(15-21)31-13-7-12-30-23/h4-6,8-11,14-16H,3,7,12-13,17H2,1-2H3
• InChIKey: FMMYWMSPJSOUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 7-(benzyloxy)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methylchromen-4-one

Database IDs

• PubChem SID: 164254249
• PubChem CID: 1802144

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.637525
• LogD (pH = 7.4): 5.637525
• Log P: 5.637525
• Molar Refractivity: 128.1001 cm^3
• Polarizability: 48.97064 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds