ethyl 7-ethoxy-3-[5-(methoxycarbonyl)furan-2-yl]-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 181761
• Molecular Formular: C20H18O8
• Molecular Mass: 386.35212
• Monoisotopic Mass: 386.10016754
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OCC)C(=O)OCC)c1oc(cc1)C(=O)OC
• Canonical SMILES: CCOC(=O)c1oc2cc(OCC)ccc2c(=O)c1c1ccc(o1)C(=O)OC
• InChI: InChI=1S/C20H18O8/c1-4-25-11-6-7-12-15(10-11)28-18(20(23)26-5-2)16(17(12)21)13-8-9-14(27-13)19(22)24-3/h6-10H,4-5H2,1-3H3
• InChIKey: INBZOAOCSQYZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-ethoxy-3-[5-(methoxycarbonyl)furan-2-yl]-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 7-ethoxy-3-[5-(methoxycarbonyl)furan-2-yl]-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164237671
• PubChem CID: 3728756

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8840916
• LogD (pH = 7.4): 2.8840916
• Log P: 2.8840916
• Molar Refractivity: 98.0687 cm^3
• Polarizability: 37.333397 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds