2-ethoxy-4-formylphenyl 4-methoxybenzoate

• ChemBase ID: 26146
• Molecular Formular: C17H16O5
• Molecular Mass: 300.30594
• Monoisotopic Mass: 300.09977361
• SMILES: C(=O)(Oc1c(cc(C=O)cc1)OCC)c1ccc(cc1)OC
• Canonical SMILES: CCOc1cc(C=O)ccc1OC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C17H16O5/c1-3-21-16-10-12(11-18)4-9-15(16)22-17(19)13-5-7-14(20-2)8-6-13/h4-11H,3H2,1-2H3
• InChIKey: FQGORJNEAKEYOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-formylphenyl 4-methoxybenzoate
• IUPAC Traditional name: 2-ethoxy-4-formylphenyl 4-methoxybenzoate
• Synonyms: 2-Ethoxy-4-formylphenyl 4-methoxybenzoate

Database IDs

• MDL Number: MFCD03217387
• PubChem SID: 160989453
• PubChem CID: 958132

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.388649
• LogD (pH = 7.4): 3.388649
• Log P: 3.388649
• Molar Refractivity: 82.1199 cm^3
• Polarizability: 31.262217 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false