2-ethoxyethyl (2E)-3-(4-methoxyphenyl)prop-2-enoate

• ChemBase ID: 126605
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: O=C(OCCOCC)/C=C/c1ccc(OC)cc1
• Canonical SMILES: CCOCCOC(=O)/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C14H18O4/c1-3-17-10-11-18-14(15)9-6-12-4-7-13(16-2)8-5-12/h4-9H,3,10-11H2,1-2H3/b9-6+
• InChIKey: CMDKPGRTAQVGFQ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxyethyl (2E)-3-(4-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: sundare
• Synonyms: Cinoxate; 2-Ethoxyethyl p-methoxycinnamate; Cinoxate

Database IDs

• CAS Number: 104-28-9
• PubChem SID: 162220935
• PubChem CID: 5373773
• Chemspider ID: 4523729
• KEGG ID: D03512
• Wikipedia Title: Cinoxate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6674747
• LogD (pH = 7.4): 2.6674747
• Log P: 2.6674747
• Molar Refractivity: 70.0843 cm^3
• Polarizability: 27.024792 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -25 °C
• Boiling Point: 184-187 °C at 2 mmHg
• Density: 1.102 g/cm^3