3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-4-methoxybenzaldehyde

• ChemBase ID: 25879
• Molecular Formular: C18H18O3
• Molecular Mass: 282.33372
• Monoisotopic Mass: 282.12559444
• SMILES: c1(c(ccc(c1)C=O)OC)COc1cc2c(cc1)CCC2
• Canonical SMILES: O=Cc1ccc(c(c1)COc1ccc2c(c1)CCC2)OC
• InChI: InChI=1S/C18H18O3/c1-20-18-8-5-13(11-19)9-16(18)12-21-17-7-6-14-3-2-4-15(14)10-17/h5-11H,2-4,12H2,1H3
• InChIKey: UMKDOEKYAAWKDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-4-methoxybenzaldehyde
• Synonyms: 3-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD01114933
• PubChem SID: 160989186
• PubChem CID: 4053230

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1025643
• LogD (pH = 7.4): 4.1025643
• Log P: 4.1025643
• Molar Refractivity: 83.0622 cm^3
• Polarizability: 31.484938 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false