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

• ChemBase ID: 180785
• Molecular Formular: C18H14O4
• Molecular Mass: 294.30136
• Monoisotopic Mass: 294.08920893
• SMILES: c1(cc(=O)c2c(o1)cccc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=c1cc(oc2c1cccc2)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H14O4/c19-14-11-17(22-15-5-2-1-4-13(14)15)12-6-7-16-18(10-12)21-9-3-8-20-16/h1-2,4-7,10-11H,3,8-9H2
• InChIKey: MYHSGGYVGAJQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236695
• PubChem CID: 927502

CALCULATED PROPERTIES

• Acid pKa: 15.670703
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5404773
• LogD (pH = 7.4): 2.5404773
• Log P: 2.5404773
• Molar Refractivity: 82.794 cm^3
• Polarizability: 31.41392 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds