ethyl 3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoate

• ChemBase ID: 79326
• Molecular Formular: C13H15ClO4
• Molecular Mass: 270.7088
• Monoisotopic Mass: 270.06588664
• SMILES: O=C(/C=C/c1c(c(c(cc1)OC)OC)Cl)OCC
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C13H15ClO4/c1-4-18-11(15)8-6-9-5-7-10(16-2)13(17-3)12(9)14/h5-8H,4H2,1-3H3
• InChIKey: MCHRYPOYCBPJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoate
• IUPAC Traditional name: ethyl 3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoate
• Synonyms: ethyl 3-(2-chloro-3,4-dimethoxyphenyl)acrylate

Database IDs

• CAS Number: 175135-96-3
• MDL Number: MFCD00085063
• PubChem SID: 162044089
• PubChem CID: 5708525

CALCULATED PROPERTIES

• Molar Refractivity: 70.3088 cm^3
• Polarizability: 27.101667 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1608238
• LogD (pH = 7.4): 3.1608238
• Log P: 3.1608238