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

• ChemBase ID: 193603
• Molecular Formular: C28H26O6
• Molecular Mass: 458.50244
• Monoisotopic Mass: 458.17293855
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCc1cc(OC)ccc1)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCc1cccc(c1)OC)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C28H26O6/c1-3-19-13-22-26(15-25(19)33-16-18-6-4-7-21(12-18)30-2)34-17-23(28(22)29)20-8-9-24-27(14-20)32-11-5-10-31-24/h4,6-9,12-15,17H,3,5,10-11,16H2,1-2H3
• InChIKey: DHDLPZCPMKUWOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249513
• PubChem CID: 1426462

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.2777815
• LogD (pH = 7.4): 5.2777815
• Log P: 5.2777815
• Molar Refractivity: 128.7442 cm^3
• Polarizability: 49.645298 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds