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

• ChemBase ID: 196470
• Molecular Formular: C22H21BrO5
• Molecular Mass: 445.30314
• Monoisotopic Mass: 444.05723577
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(Br)cc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)Br
• InChI: InChI=1S/C22H21BrO5/c1-3-26-21(24)11-10-19-14(2)18-9-8-17(12-20(18)28-22(19)25)27-13-15-4-6-16(23)7-5-15/h4-9,12H,3,10-11,13H2,1-2H3
• InChIKey: DQNCCTYCIOLIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252380
• PubChem CID: 1800943

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8854566
• LogD (pH = 7.4): 4.8854566
• Log P: 4.8854566
• Molar Refractivity: 109.2714 cm^3
• Polarizability: 42.387 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds