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

• ChemBase ID: 181563
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C19H16O5/c1-21-13-4-5-14-17(10-13)24-11-15(19(14)20)12-3-6-16-18(9-12)23-8-2-7-22-16/h3-6,9-11H,2,7-8H2,1H3
• InChIKey: ODQZTDLMYWPNAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237473
• PubChem CID: 740721

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7529893
• LogD (pH = 7.4): 2.7529893
• Log P: 2.7529893
• Molar Refractivity: 88.0262 cm^3
• Polarizability: 33.94144 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