7-butoxy-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)-2-methyl-4H-chromen-4-one

• ChemBase ID: 181363
• Molecular Formular: C23H24O6
• Molecular Mass: 396.43306
• Monoisotopic Mass: 396.15728849
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OCCCC)Oc1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCCOc1ccc2c(c1)oc(c(c2=O)Oc1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C23H24O6/c1-3-4-10-25-16-6-8-18-20(13-16)28-15(2)23(22(18)24)29-17-7-9-19-21(14-17)27-12-5-11-26-19/h6-9,13-14H,3-5,10-12H2,1-2H3
• InChIKey: HVRHFRFEPHZWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-butoxy-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 7-butoxy-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)-2-methylchromen-4-one

Database IDs

• PubChem SID: 164237273
• PubChem CID: 1755865

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.1679015
• LogD (pH = 7.4): 4.1679015
• Log P: 4.1679015
• Molar Refractivity: 109.4941 cm^3
• Polarizability: 41.917118 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds