ethyl 3-(4-bromophenyl)-7-hydroxy-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 191636
• Molecular Formular: C18H13BrO5
• Molecular Mass: 389.19682
• Monoisotopic Mass: 387.99463552
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)c1ccc(cc1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(O)ccc2c(=O)c1c1ccc(cc1)Br
• InChI: InChI=1S/C18H13BrO5/c1-2-23-18(22)17-15(10-3-5-11(19)6-4-10)16(21)13-8-7-12(20)9-14(13)24-17/h3-9,20H,2H2,1H3
• InChIKey: FUMWGEBDAGAFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-bromophenyl)-7-hydroxy-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(4-bromophenyl)-7-hydroxy-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164247546
• PubChem CID: 5904528

CALCULATED PROPERTIES

• Acid pKa: 6.4293346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1184616
• LogD (pH = 7.4): 3.1791532
• Log P: 4.1664176
• Molar Refractivity: 92.1669 cm^3
• Polarizability: 35.0019 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds