ethyl 5-(7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylate

• ChemBase ID: 181289
• Molecular Formular: C21H16O6
• Molecular Mass: 364.34814
• Monoisotopic Mass: 364.09468823
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1cc2cc(oc2cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1)cc(cc2)c1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C21H16O6/c1-3-25-21(24)18-9-13-8-12(4-7-16(13)27-18)19-11(2)26-17-10-14(22)5-6-15(17)20(19)23/h4-10,22H,3H2,1-2H3
• InChIKey: FZNGXCQXQMBDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 5-(7-hydroxy-2-methyl-4-oxochromen-3-yl)-1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 164237199
• PubChem CID: 5449390

CALCULATED PROPERTIES

• Acid pKa: 6.4694514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6315491
• LogD (pH = 7.4): 2.7217755
• Log P: 3.6754851
• Molar Refractivity: 99.0327 cm^3
• Polarizability: 38.366787 Å^3
• Polar Surface Area: 85.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds