3-[4-chloro-5-methyl-2-(propan-2-yl)phenoxymethyl]-4-methoxybenzaldehyde

• ChemBase ID: 120394
• Molecular Formular: C19H21ClO3
• Molecular Mass: 332.82124
• Monoisotopic Mass: 332.11792221
• SMILES: c1(c(cc(c(c1)Cl)C)OCc1c(ccc(c1)C=O)OC)C(C)C
• Canonical SMILES: O=Cc1ccc(c(c1)COc1cc(C)c(cc1C(C)C)Cl)OC
• InChI: InChI=1S/C19H21ClO3/c1-12(2)16-9-17(20)13(3)7-19(16)23-11-15-8-14(10-21)5-6-18(15)22-4/h5-10,12H,11H2,1-4H3
• InChIKey: BSWWEPRBROHIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-chloro-5-methyl-2-(propan-2-yl)phenoxymethyl]-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-(4-chloro-2-isopropyl-5-methylphenoxymethyl)-4-methoxybenzaldehyde
• Synonyms: 3-((4-chloro-2-isopropyl-5-methylphenoxy)methyl)-4-methoxybenzaldehyde

Database IDs

• PubChem SID: 162214747
• PubChem CID: 590872

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.457354
• LogD (pH = 7.4): 5.457354
• Log P: 5.457354
• Molar Refractivity: 94.2178 cm^3
• Polarizability: 35.912098 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false