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

• ChemBase ID: 279949
• Molecular Formular: C14H16ClNO4
• Molecular Mass: 297.73414
• Monoisotopic Mass: 297.07678568
• SMILES: c1(c(OCC(=O)NCC2OCCC2)ccc(c1)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)ccc1OCC(=O)NCC1CCCO1
• InChI: InChI=1S/C14H16ClNO4/c15-11-3-4-13(10(6-11)8-17)20-9-14(18)16-7-12-2-1-5-19-12/h3-4,6,8,12H,1-2,5,7,9H2,(H,16,18)
• InChIKey: QDEOPKCULHJCPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445112
• PubChem SID: 164335859
• PubChem CID: 16228532

CALCULATED PROPERTIES

• Acid pKa: 13.890465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4454274
• LogD (pH = 7.4): 1.4454272
• Log P: 1.4454274
• Molar Refractivity: 74.9682 cm^3
• Polarizability: 28.909798 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.138

Product Information

• Purity: 95%