6-bromo-3-(3,4-diethoxyphenyl)-2H-chromen-2-one

• ChemBase ID: 193768
• Molecular Formular: C19H17BrO4
• Molecular Mass: 389.23988
• Monoisotopic Mass: 388.03102102
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)Br)c1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1cc2cc(Br)ccc2oc1=O
• InChI: InChI=1S/C19H17BrO4/c1-3-22-17-7-5-12(11-18(17)23-4-2)15-10-13-9-14(20)6-8-16(13)24-19(15)21/h5-11H,3-4H2,1-2H3
• InChIKey: CQAXXSHENRHPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-(3,4-diethoxyphenyl)-2H-chromen-2-one
• IUPAC Traditional name: 6-bromo-3-(3,4-diethoxyphenyl)chromen-2-one

Database IDs

• PubChem SID: 164249678
• PubChem CID: 1427588

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6184735
• LogD (pH = 7.4): 4.6184735
• Log P: 4.6184735
• Molar Refractivity: 96.0471 cm^3
• Polarizability: 36.826084 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds