3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(4-methylphenyl)methoxy]-4H-chromen-4-one

• ChemBase ID: 193679
• Molecular Formular: C28H26O5
• Molecular Mass: 442.50304
• Monoisotopic Mass: 442.17802393
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCc1ccc(cc1)C)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCc1ccc(cc1)C)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C28H26O5/c1-3-20-13-22-26(15-25(20)32-16-19-7-5-18(2)6-8-19)33-17-23(28(22)29)21-9-10-24-27(14-21)31-12-4-11-30-24/h5-10,13-15,17H,3-4,11-12,16H2,1-2H3
• InChIKey: PRYVGIXNCIXPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(4-methylphenyl)methoxy]-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(4-methylphenyl)methoxy]chromen-4-one

Database IDs

• PubChem SID: 164249589
• PubChem CID: 1796285

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.948874
• LogD (pH = 7.4): 5.948874
• Log P: 5.948874
• Molar Refractivity: 127.3222 cm^3
• Polarizability: 48.893215 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