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

• ChemBase ID: 197301
• Molecular Formular: C23H23BrO5
• Molecular Mass: 459.32972
• Monoisotopic Mass: 458.07288584
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(Br)ccc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc(c1)Br
• InChI: InChI=1S/C23H23BrO5/c1-4-27-21(25)11-9-19-14(2)18-8-10-20(15(3)22(18)29-23(19)26)28-13-16-6-5-7-17(24)12-16/h5-8,10,12H,4,9,11,13H2,1-3H3
• InChIKey: XMABKBLUBABIRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253211
• PubChem CID: 1750838

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.398878
• LogD (pH = 7.4): 5.398878
• Log P: 5.398878
• Molar Refractivity: 114.3126 cm^3
• Polarizability: 44.1438 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds