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

• ChemBase ID: 197809
• Molecular Formular: C20H17BrO5
• Molecular Mass: 417.24998
• Monoisotopic Mass: 416.02593564
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(Br)ccc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc(c1)Br
• InChI: InChI=1S/C20H17BrO5/c1-12-16-7-6-15(25-11-13-4-3-5-14(21)8-13)9-18(16)26-20(23)17(12)10-19(22)24-2/h3-9H,10-11H2,1-2H3
• InChIKey: NKMIXKFQCRIHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253719
• PubChem CID: 1751933

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.08408
• LogD (pH = 7.4): 4.08408
• Log P: 4.08408
• Molar Refractivity: 99.9218 cm^3
• Polarizability: 38.734715 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