methyl 2-{7-[(4-bromophenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 197779
• Molecular Formular: C21H19BrO5
• Molecular Mass: 431.27656
• Monoisotopic Mass: 430.04158571
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(Br)cc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1)Br
• InChI: InChI=1S/C21H19BrO5/c1-12-16-8-9-18(26-11-14-4-6-15(22)7-5-14)13(2)20(16)27-21(24)17(12)10-19(23)25-3/h4-9H,10-11H2,1-3H3
• InChIKey: YWNDNAKZOLROCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{7-[(4-bromophenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{7-[(4-bromophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164253689
• PubChem CID: 1305861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5975018
• LogD (pH = 7.4): 4.5975018
• Log P: 4.5975018
• Molar Refractivity: 104.963 cm^3
• Polarizability: 40.489143 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds