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

• ChemBase ID: 180607
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OCC)Oc1cc2c(OCCCO2)cc1
• Canonical SMILES: CCOc1ccc2c(c1)oc(c(c2=O)Oc1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C21H20O6/c1-3-23-14-5-7-16-18(11-14)26-13(2)21(20(16)22)27-15-6-8-17-19(12-15)25-10-4-9-24-17/h5-8,11-12H,3-4,9-10H2,1-2H3
• InChIKey: NYPBYECKJTWDDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236517
• PubChem CID: 1747476

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2008104
• LogD (pH = 7.4): 3.2008104
• Log P: 3.2008104
• Molar Refractivity: 100.3691 cm^3
• Polarizability: 38.24275 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds