2-(4-formylphenoxy)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 17543
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: c1(ccc(cc1)C=O)OCC(=O)NCC1CCCO1
• Canonical SMILES: O=Cc1ccc(cc1)OCC(=O)NCC1CCCO1
• InChI: InChI=1S/C14H17NO4/c16-9-11-3-5-12(6-4-11)19-10-14(17)15-8-13-2-1-7-18-13/h3-6,9,13H,1-2,7-8,10H2,(H,15,17)
• InChIKey: QJNPEJZMSXAKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(4-formylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: 2-(4-formylphenoxy)-N-(tetrahydro-2-furanylmethyl)acetamide; 2-(4-Formyl-phenoxy)-N-(tetrahydro-furan-2-ylmethyl)-acetamide

Database IDs

• CAS Number: 680992-22-7
• MDL Number: MFCD06753042
• PubChem SID: 160980850
• PubChem CID: 3163253

CALCULATED PROPERTIES

• Acid pKa: 14.670663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8413827
• LogD (pH = 7.4): 0.8413827
• Log P: 0.8413827
• Molar Refractivity: 70.1634 cm^3
• Polarizability: 26.991959 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false