methyl 2-(1-benzofuran-2-amido)-4,5-dimethoxybenzoate

• ChemBase ID: 218019
• Molecular Formular: C19H17NO6
• Molecular Mass: 355.34138
• Monoisotopic Mass: 355.10558727
• SMILES: c1(c(NC(=O)c2oc3c(c2)cccc3)cc(c(c1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)c1cc2c(o1)cccc2)OC
• InChI: InChI=1S/C19H17NO6/c1-23-15-9-12(19(22)25-3)13(10-16(15)24-2)20-18(21)17-8-11-6-4-5-7-14(11)26-17/h4-10H,1-3H3,(H,20,21)
• InChIKey: LJIPOJGQKTWDAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-benzofuran-2-amido)-4,5-dimethoxybenzoate
• IUPAC Traditional name: methyl 2-(1-benzofuran-2-amido)-4,5-dimethoxybenzoate

Database IDs

• PubChem SID: 164273929
• PubChem CID: 2146531

CALCULATED PROPERTIES

• Acid pKa: 8.480974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4819586
• LogD (pH = 7.4): 3.4495573
• Log P: 3.4823897
• Molar Refractivity: 95.2618 cm^3
• Polarizability: 36.79625 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds