2-(4-formyl-2-methoxyphenoxy)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 280025
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: C(=O)(NCC1OCCC1)COc1c(cc(C=O)cc1)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=O)NCC1CCCO1
• InChI: InChI=1S/C15H19NO5/c1-19-14-7-11(9-17)4-5-13(14)21-10-15(18)16-8-12-3-2-6-20-12/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,16,18)
• InChIKey: YWSJKILVOSMUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formyl-2-methoxyphenoxy)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(4-formyl-2-methoxyphenoxy)-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: 2-(4-formyl-2-methoxyphenoxy)-N-(tetrahydrofuran-2-ylmethyl)acetamide

Database IDs

• MDL Number: MFCD08445217
• PubChem SID: 180665556
• PubChem CID: 16228626

CALCULATED PROPERTIES

• Acid pKa: 14.533755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6837114
• LogD (pH = 7.4): 0.6837114
• Log P: 0.6837114
• Molar Refractivity: 76.6266 cm^3
• Polarizability: 29.536901 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.059

Product Information

• Purity: 95%