7-[(4-bromophenyl)methoxy]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4H-chromen-4-one

• ChemBase ID: 193820
• Molecular Formular: C26H21BrO5
• Molecular Mass: 493.34594
• Monoisotopic Mass: 492.05723577
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCc1ccc(Br)cc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCc1ccc(cc1)Br)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H21BrO5/c1-2-17-11-20-24(13-23(17)31-14-16-3-6-19(27)7-4-16)32-15-21(26(20)28)18-5-8-22-25(12-18)30-10-9-29-22/h3-8,11-13,15H,2,9-10,14H2,1H3
• InChIKey: UUQDMQIVSDYKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-bromophenyl)methoxy]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4H-chromen-4-one
• IUPAC Traditional name: 7-[(4-bromophenyl)methoxy]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethylchromen-4-one

Database IDs

• PubChem SID: 164249730
• PubChem CID: 1796365

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.1442456
• LogD (pH = 7.4): 6.1442456
• Log P: 6.1442456
• Molar Refractivity: 125.0384 cm^3
• Polarizability: 48.013287 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds