ethyl 5-(6-ethyl-7-methoxy-4-oxo-4H-chromen-3-yl)furan-2-carboxylate

• ChemBase ID: 180867
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OC)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1coc2c(c1=O)cc(c(c2)OC)CC
• InChI: InChI=1S/C19H18O6/c1-4-11-8-12-17(9-16(11)22-3)24-10-13(18(12)20)14-6-7-15(25-14)19(21)23-5-2/h6-10H,4-5H2,1-3H3
• InChIKey: ZQRUQVWZRFNCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(6-ethyl-7-methoxy-4-oxo-4H-chromen-3-yl)furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-(6-ethyl-7-methoxy-4-oxochromen-3-yl)furan-2-carboxylate

Database IDs

• PubChem SID: 164236777
• PubChem CID: 746741

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4784198
• LogD (pH = 7.4): 3.4784198
• Log P: 3.4784198
• Molar Refractivity: 90.8879 cm^3
• Polarizability: 34.576443 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds