2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxybenzaldehyde

• ChemBase ID: 312663
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: n1cn(cc1)CCCOc1c(C=O)cccc1OC
• Canonical SMILES: COc1cccc(c1OCCCn1ccnc1)C=O
• InChI: InChI=1S/C14H16N2O3/c1-18-13-5-2-4-12(10-17)14(13)19-9-3-7-16-8-6-15-11-16/h2,4-6,8,10-11H,3,7,9H2,1H3
• InChIKey: FAHHLLDBPOFWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 2-[3-(imidazol-1-yl)propoxy]-3-methoxybenzaldehyde
• Synonyms: 2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD08691994

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.80448735
• LogD (pH = 7.4): 1.2686634
• Log P: 1.3372923
• Molar Refractivity: 72.3743 cm^3
• Polarizability: 27.283987 Å^3
• Polar Surface Area: 53.35 Å^2