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

• ChemBase ID: 193652
• Molecular Formular: C26H19NO9
• Molecular Mass: 489.43036
• Monoisotopic Mass: 489.10598119
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)c1cc([N+](=O)[O-])ccc1)cc2)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(cc1)OC)OC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C26H19NO9/c1-3-34-26(30)24-22(15-7-9-18(33-2)10-8-15)23(28)20-12-11-19(14-21(20)36-24)35-25(29)16-5-4-6-17(13-16)27(31)32/h4-14H,3H2,1-2H3
• InChIKey: CTYJOVGGEWFFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249562
• PubChem CID: 1535441

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.1449785
• LogD (pH = 7.4): 5.1449785
• Log P: 5.1449785
• Molar Refractivity: 128.154 cm^3
• Polarizability: 48.16757 Å^3
• Polar Surface Area: 133.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds