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

• ChemBase ID: 195816
• Molecular Formular: C29H28O5
• Molecular Mass: 456.52962
• Monoisotopic Mass: 456.193674
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OCc1ccc(cc1)C)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCc1ccc(cc1)C)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C29H28O5/c1-4-21-14-23-26(16-25(21)33-17-20-8-6-18(2)7-9-20)34-19(3)28(29(23)30)22-10-11-24-27(15-22)32-13-5-12-31-24/h6-11,14-16H,4-5,12-13,17H2,1-3H3
• InChIKey: FYRKKAXDTBNMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251726
• PubChem CID: 1799452

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.1509466
• LogD (pH = 7.4): 6.1509466
• Log P: 6.1509466
• Molar Refractivity: 133.1413 cm^3
• Polarizability: 50.73556 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