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

• ChemBase ID: 184974
• Molecular Formular: C26H20O6
• Molecular Mass: 428.4334
• Monoisotopic Mass: 428.12598836
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1ccccc1)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: Cc1oc2cc(ccc2c(=O)c1c1ccc2c(c1)OCCCO2)OC(=O)c1ccccc1
• InChI: InChI=1S/C26H20O6/c1-16-24(18-8-11-21-23(14-18)30-13-5-12-29-21)25(27)20-10-9-19(15-22(20)31-16)32-26(28)17-6-3-2-4-7-17/h2-4,6-11,14-15H,5,12-13H2,1H3
• InChIKey: APETYTJCURJLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240884
• PubChem CID: 1185800

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.774169
• LogD (pH = 7.4): 4.774169
• Log P: 4.774169
• Molar Refractivity: 119.185 cm^3
• Polarizability: 45.40958 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds