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

• ChemBase ID: 184862
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C20H18O5/c1-12-19(13-4-7-16-18(10-13)24-9-3-8-23-16)20(21)15-6-5-14(22-2)11-17(15)25-12/h4-7,10-11H,3,8-9H2,1-2H3
• InChIKey: BWTNLMBOGFJUFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240772
• PubChem CID: 854576

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9550622
• LogD (pH = 7.4): 2.9550622
• Log P: 2.9550622
• Molar Refractivity: 93.8453 cm^3
• Polarizability: 35.779366 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds