2-ethoxy-4-formylphenyl 3-methylbenzoate

• ChemBase ID: 26144
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: C(=O)(Oc1c(cc(C=O)cc1)OCC)c1cc(ccc1)C
• Canonical SMILES: CCOc1cc(C=O)ccc1OC(=O)c1cccc(c1)C
• InChI: InChI=1S/C17H16O4/c1-3-20-16-10-13(11-18)7-8-15(16)21-17(19)14-6-4-5-12(2)9-14/h4-11H,3H2,1-2H3
• InChIKey: JITQABVXBPNHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-formylphenyl 3-methylbenzoate
• IUPAC Traditional name: 2-ethoxy-4-formylphenyl 3-methylbenzoate
• Synonyms: 2-Ethoxy-4-formylphenyl 3-methylbenzoate

Database IDs

• MDL Number: MFCD02904187
• PubChem SID: 160989451
• PubChem CID: 4504527

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0597415
• LogD (pH = 7.4): 4.0597415
• Log P: 4.0597415
• Molar Refractivity: 80.6979 cm^3
• Polarizability: 30.49653 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false