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

• ChemBase ID: 181206
• Molecular Formular: C19H16O4
• Molecular Mass: 308.32794
• Monoisotopic Mass: 308.10485899
• SMILES: c1(cc(=O)c2c(o1)cc(cc2)C)c1cc2c(OCCCO2)cc1
• Canonical SMILES: Cc1ccc2c(c1)oc(cc2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C19H16O4/c1-12-3-5-14-15(20)11-17(23-18(14)9-12)13-4-6-16-19(10-13)22-8-2-7-21-16/h3-6,9-11H,2,7-8H2,1H3
• InChIKey: UQLIIYVZOOGTTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237116
• PubChem CID: 5029564

CALCULATED PROPERTIES

• Acid pKa: 15.820389
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0538988
• LogD (pH = 7.4): 3.0538988
• Log P: 3.0538988
• Molar Refractivity: 87.8352 cm^3
• Polarizability: 33.177807 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