(2E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid

• ChemBase ID: 311353
• Molecular Formular: C12H13IO4
• Molecular Mass: 348.13369
• Monoisotopic Mass: 347.9858569
• SMILES: c1(c(cc(/C=C/C(=O)O)cc1OCC)I)OC
• Canonical SMILES: CCOc1cc(/C=C/C(=O)O)cc(c1OC)I
• InChI: InChI=1S/C12H13IO4/c1-3-17-10-7-8(4-5-11(14)15)6-9(13)12(10)16-2/h4-7H,3H2,1-2H3,(H,14,15)/b5-4+
• InChIKey: PSDBCWAHXSMBMN-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)acrylic acid

Database IDs

• CAS Number: 340216-06-0
• MDL Number: MFCD01873777

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76951426
• LogD (pH = 7.4): -0.34951028
• Log P: 3.106496
• Molar Refractivity: 74.0974 cm^3
• Polarizability: 28.336472 Å^3
• Polar Surface Area: 55.76 Å^2