methyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-amido)benzoate

• ChemBase ID: 191833
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: c1(c(NC(=O)c2cc3c(OC(C3)C)cc2)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C18H17NO4/c1-11-9-13-10-12(7-8-16(13)23-11)17(20)19-15-6-4-3-5-14(15)18(21)22-2/h3-8,10-11H,9H2,1-2H3,(H,19,20)
• InChIKey: UPJRWHDJRHDXEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-amido)benzoate
• IUPAC Traditional name: methyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-amido)benzoate

Database IDs

• PubChem SID: 164247743
• PubChem CID: 2925014

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 4.017398
• LogD (pH = 7.4): 4.0172515
• Log P: 4.0174
• Molar Refractivity: 87.8084 cm^3
• Polarizability: 32.75614 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.843841
• H Acceptors: 3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds