5-[5-methyl-2-(propan-2-yl)phenoxymethyl]furan-2-carbohydrazide

• ChemBase ID: 27319
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(C(=O)NN)oc(cc1)COc1c(ccc(c1)C)C(C)C
• Canonical SMILES: NNC(=O)c1ccc(o1)COc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C16H20N2O3/c1-10(2)13-6-4-11(3)8-15(13)20-9-12-5-7-14(21-12)16(19)18-17/h4-8,10H,9,17H2,1-3H3,(H,18,19)
• InChIKey: QVTDSYMAVTWWGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-methyl-2-(propan-2-yl)phenoxymethyl]furan-2-carbohydrazide
• IUPAC Traditional name: 5-(2-isopropyl-5-methylphenoxymethyl)furan-2-carbohydrazide
• Synonyms: 5-[(2-Isopropyl-5-methylphenoxy)methyl]-2-furohydrazide

Database IDs

• MDL Number: MFCD02090997
• PubChem SID: 160990626
• PubChem CID: 726920

CALCULATED PROPERTIES

• Polarizability: 30.783167 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.896413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.832409
• LogD (pH = 7.4): 2.8328722
• Log P: 2.8328905
• Molar Refractivity: 82.1967 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false