N-(3,4-dimethylphenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide

• ChemBase ID: 62501
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: C(=O)(Nc1cc(c(cc1)C)C)COc1c(cc(C=O)cc1)OC
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OCC(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H19NO4/c1-12-4-6-15(8-13(12)2)19-18(21)11-23-16-7-5-14(10-20)9-17(16)22-3/h4-10H,11H2,1-3H3,(H,19,21)
• InChIKey: INMRNHIDFFSCKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide
• Synonyms: N-(3,4-Dimethyl-phenyl)-2-(4-formyl-2-methoxy-phenoxy)-acetamide

Database IDs

• MDL Number: MFCD01326094
• PubChem SID: 162028240
• PubChem CID: 783088

CALCULATED PROPERTIES

• Acid pKa: 12.666728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3095336
• LogD (pH = 7.4): 3.3095312
• Log P: 3.3095336
• Molar Refractivity: 90.0127 cm^3
• Polarizability: 33.423176 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