methyl 5-methoxy-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 191218
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c1(c(oc2c1cc(cc2)OC)C)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)OC)c(o2)C
• InChI: InChI=1S/C12H12O4/c1-7-11(12(13)15-3)9-6-8(14-2)4-5-10(9)16-7/h4-6H,1-3H3
• InChIKey: HWAOZFBQSIAOBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methoxy-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: methyl 5-methoxy-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164247128
• PubChem CID: 800795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1777363
• LogD (pH = 7.4): 2.1777363
• Log P: 2.1777363
• Molar Refractivity: 58.5373 cm^3
• Polarizability: 23.415258 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds