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

• ChemBase ID: 193581
• Molecular Formular: C29H28O6
• Molecular Mass: 472.52902
• Monoisotopic Mass: 472.18858862
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OCc1ccc(cc1)OC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: COc1ccc(cc1)COc1cc2oc(C)c(c(=O)c2cc1CC)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C29H28O6/c1-4-20-14-23-26(16-25(20)34-17-19-6-9-22(31-3)10-7-19)35-18(2)28(29(23)30)21-8-11-24-27(15-21)33-13-5-12-32-24/h6-11,14-16H,4-5,12-13,17H2,1-3H3
• InChIKey: NYIJFOKEBBYXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249491
• PubChem CID: 1554406

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.479854
• LogD (pH = 7.4): 5.479854
• Log P: 5.479854
• Molar Refractivity: 134.5633 cm^3
• Polarizability: 51.48596 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