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

• ChemBase ID: 193647
• Molecular Formular: C27H21NO10
• Molecular Mass: 519.45634
• Monoisotopic Mass: 519.11654588
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OC(=O)c1cc([N+](=O)[O-])ccc1)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(c(c1)OC)OC)OC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C27H21NO10/c1-4-36-27(31)25-23(15-8-11-20(34-2)22(13-15)35-3)24(29)19-10-9-18(14-21(19)38-25)37-26(30)16-6-5-7-17(12-16)28(32)33/h5-14H,4H2,1-3H3
• InChIKey: FYLWKMGQVPJIOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249557
• PubChem CID: 1535440

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.987307
• LogD (pH = 7.4): 4.987307
• Log P: 4.987307
• Molar Refractivity: 134.6172 cm^3
• Polarizability: 50.715427 Å^3
• Polar Surface Area: 143.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds