methyl 5-methoxy-3-(1H-pyrrol-1-yl)-1-benzofuran-2-carboxylate

• ChemBase ID: 192512
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: c1(c(c2c(o1)ccc(c2)OC)n1cccc1)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)c(n1cccc1)c(o2)C(=O)OC
• InChI: InChI=1S/C15H13NO4/c1-18-10-5-6-12-11(9-10)13(16-7-3-4-8-16)14(20-12)15(17)19-2/h3-9H,1-2H3
• InChIKey: WGACTGRPOYGHEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methoxy-3-(1H-pyrrol-1-yl)-1-benzofuran-2-carboxylate
• IUPAC Traditional name: methyl 5-methoxy-3-(pyrrol-1-yl)-1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 164248422
• PubChem CID: 906213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4997
• LogD (pH = 7.4): 2.4997
• Log P: 2.4997
• Molar Refractivity: 83.0175 cm^3
• Polarizability: 29.643997 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds