4-methoxy-3-[4-(propan-2-yl)phenoxymethyl]benzaldehyde

• ChemBase ID: 25866
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: c1(c(ccc(c1)C=O)OC)COc1ccc(cc1)C(C)C
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)C(C)C)C=O
• InChI: InChI=1S/C18H20O3/c1-13(2)15-5-7-17(8-6-15)21-12-16-10-14(11-19)4-9-18(16)20-3/h4-11,13H,12H2,1-3H3
• InChIKey: WJOLKOVGSZQXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[4-(propan-2-yl)phenoxymethyl]benzaldehyde
• IUPAC Traditional name: 3-(4-isopropylphenoxymethyl)-4-methoxybenzaldehyde
• Synonyms: 3-[(4-Isopropylphenoxy)methyl]-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD02090898
• PubChem SID: 160989173
• PubChem CID: 842723

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.339888
• LogD (pH = 7.4): 4.339888
• Log P: 4.339888
• Molar Refractivity: 84.3718 cm^3
• Polarizability: 32.295403 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false