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

• ChemBase ID: 193561
• Molecular Formular: C25H16BrNO8
• Molecular Mass: 538.30044
• Monoisotopic Mass: 537.00592848
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)c1cc([N+](=O)[O-])ccc1)cc2)c1ccc(cc1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(cc1)Br)OC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C25H16BrNO8/c1-2-33-25(30)23-21(14-6-8-16(26)9-7-14)22(28)19-11-10-18(13-20(19)35-23)34-24(29)15-4-3-5-17(12-15)27(31)32/h3-13H,2H2,1H3
• InChIKey: ZVWZNEJLDCUQIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249471
• PubChem CID: 1617397

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.0714025
• LogD (pH = 7.4): 6.0714025
• Log P: 6.0714025
• Molar Refractivity: 129.3136 cm^3
• Polarizability: 48.48816 Å^3
• Polar Surface Area: 124.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds