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

• ChemBase ID: 198321
• Molecular Formular: C25H20O9
• Molecular Mass: 464.4209
• Monoisotopic Mass: 464.11073222
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OC(=O)c1occc1)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(c(c1)OC)OC)OC(=O)c1ccco1
• InChI: InChI=1S/C25H20O9/c1-4-31-25(28)23-21(14-7-10-17(29-2)20(12-14)30-3)22(26)16-9-8-15(13-19(16)34-23)33-24(27)18-6-5-11-32-18/h5-13H,4H2,1-3H3
• InChIKey: PBZGZJNINPMVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254231
• PubChem CID: 1305635

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.1075697
• LogD (pH = 7.4): 4.1075697
• Log P: 4.1075697
• Molar Refractivity: 119.6834 cm^3
• Polarizability: 45.708763 Å^3
• Polar Surface Area: 110.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds