3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-methoxy-4H-chromen-4-one

• ChemBase ID: 197623
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H20O5/c1-3-13-9-15-19(11-18(13)23-2)26-12-16(21(15)22)14-5-6-17-20(10-14)25-8-4-7-24-17/h5-6,9-12H,3-4,7-8H2,1-2H3
• InChIKey: PBZGLQHOVQPTOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-methoxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-methoxychromen-4-one

Database IDs

• PubChem SID: 164253533
• PubChem CID: 1308011

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7109795
• LogD (pH = 7.4): 3.7109795
• Log P: 3.7109795
• Molar Refractivity: 97.6684 cm^3
• Polarizability: 37.54243 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