(2E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoic acid

• ChemBase ID: 252917
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c12oc(cc1cccc2OC)/C=C/C(=O)O
• Canonical SMILES: COc1cccc2c1oc(c2)/C=C/C(=O)O
• InChI: InChI=1S/C12H10O4/c1-15-10-4-2-3-8-7-9(16-12(8)10)5-6-11(13)14/h2-7H,1H3,(H,13,14)/b6-5+
• InChIKey: CUNXGNXQIAHKMK-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(7-methoxy-1-benzofuran-2-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(7-methoxy-1-benzofuran-2-yl)acrylic acid

Database IDs

• MDL Number: MFCD08691231
• PubChem SID: 164308827
• PubChem CID: 10242485

CALCULATED PROPERTIES

• Acid pKa: 3.8253248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37979978
• LogD (pH = 7.4): -1.1930295
• Log P: 2.0575395
• Molar Refractivity: 58.2417 cm^3
• Polarizability: 23.093906 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.718

Product Information

• Purity: 95%