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

• ChemBase ID: 183060
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OCC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCOc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C21H20O5/c1-3-23-15-6-7-16-18(12-15)26-13(2)20(21(16)22)14-5-8-17-19(11-14)25-10-4-9-24-17/h5-8,11-12H,3-4,9-10H2,1-2H3
• InChIKey: LMBHKAWZFQGFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238970
• PubChem CID: 983999

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.31187
• LogD (pH = 7.4): 3.31187
• Log P: 3.31187
• Molar Refractivity: 98.5939 cm^3
• Polarizability: 37.618332 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds