methyl 4-methoxy-1-benzofuran-6-carboxylate

• ChemBase ID: 72118
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: c12c(cc(C(=O)OC)cc1OC)occ2
• Canonical SMILES: COC(=O)c1cc(OC)c2c(c1)occ2
• InChI: InChI=1S/C11H10O4/c1-13-9-5-7(11(12)14-2)6-10-8(9)3-4-15-10/h3-6H,1-2H3
• InChIKey: STRGGTSNBAPOSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxy-1-benzofuran-6-carboxylate
• IUPAC Traditional name: methyl 4-methoxy-1-benzofuran-6-carboxylate
• Synonyms: Methyl 4-methoxy-1-benzofuran-6-carboxylate; methyl 4-methoxybenzofuran-6-carboxylate

Database IDs

• PubChem SID: 162104074
• PubChem CID: 13801350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9781749
• LogD (pH = 7.4): 1.9781749
• Log P: 1.9781749
• Molar Refractivity: 53.3876 cm^3
• Polarizability: 21.65028 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Classification: Derivatives & analogs of Natural Compounds