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

• ChemBase ID: 198025
• Molecular Formular: C30H28O5
• Molecular Mass: 468.54032
• Monoisotopic Mass: 468.193674
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OCc1ccc(C=C)cc1)c1cc2c(OCCCO2)cc1
• Canonical SMILES: C=Cc1ccc(cc1)COc1cc2oc(C)c(c(=O)c2cc1CC)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C30H28O5/c1-4-20-7-9-21(10-8-20)18-34-26-17-27-24(15-22(26)5-2)30(31)29(19(3)35-27)23-11-12-25-28(16-23)33-14-6-13-32-25/h4,7-12,15-17H,1,5-6,13-14,18H2,2-3H3
• InChIKey: XDNMKSZVORSIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253935
• PubChem CID: 1752236

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.3742275
• LogD (pH = 7.4): 6.3742275
• Log P: 6.3742275
• Molar Refractivity: 137.7864 cm^3
• Polarizability: 52.489616 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds