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

• ChemBase ID: 193586
• Molecular Formular: C30H30O6
• Molecular Mass: 486.5556
• Monoisotopic Mass: 486.20423868
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)OCc1ccc(cc1)OC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OCc1ccc(cc1)OC)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C30H30O6/c1-4-6-21-15-24-27(17-26(21)35-18-20-7-10-23(32-3)11-8-20)36-19(2)29(30(24)31)22-9-12-25-28(16-22)34-14-5-13-33-25/h7-12,15-17H,4-6,13-14,18H2,1-3H3
• InChIKey: BWHSAJFCYOPCOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249496
• PubChem CID: 1633305

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.9244227
• LogD (pH = 7.4): 5.9244227
• Log P: 5.9244227
• Molar Refractivity: 139.1643 cm^3
• Polarizability: 53.32732 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds