1,3-dimethyl 5-(5-formylfuran-2-yl)benzene-1,3-dicarboxylate

• ChemBase ID: 55931
• Molecular Formular: C15H12O6
• Molecular Mass: 288.25218
• Monoisotopic Mass: 288.0633881
• SMILES: c1(oc(cc1)C=O)c1cc(C(=O)OC)cc(C(=O)OC)c1
• Canonical SMILES: COC(=O)c1cc(cc(c1)c1ccc(o1)C=O)C(=O)OC
• InChI: InChI=1S/C15H12O6/c1-19-14(17)10-5-9(6-11(7-10)15(18)20-2)13-4-3-12(8-16)21-13/h3-8H,1-2H3
• InChIKey: VSJXHGDTDJNQEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-(5-formylfuran-2-yl)benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-(5-formylfuran-2-yl)benzene-1,3-dicarboxylate
• Synonyms: Dimethyl 5-(5-formyl-2-furyl)isophthalate; dimethyl 5-(5-formylfuran-2-yl)isophthalate

Database IDs

• CAS Number: 591226-59-4
• MDL Number: MFCD03102982
• PubChem SID: 162060694
• PubChem CID: 886733

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3201752
• LogD (pH = 7.4): 2.3201752
• Log P: 2.3201752
• Molar Refractivity: 74.0972 cm^3
• Polarizability: 28.92118 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false