3-{[(2E)-3-phenylprop-2-en-1-yl]oxy}benzaldehyde

• ChemBase ID: 26195
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: C(=C\COc1cc(C=O)ccc1)/c1ccccc1
• Canonical SMILES: O=Cc1cccc(c1)OC/C=C/c1ccccc1
• InChI: InChI=1S/C16H14O2/c17-13-15-8-4-10-16(12-15)18-11-5-9-14-6-2-1-3-7-14/h1-10,12-13H,11H2/b9-5+
• InChIKey: HVDDIFSUJMSXNM-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2E)-3-phenylprop-2-en-1-yl]oxy}benzaldehyde
• IUPAC Traditional name: 3-{[(2E)-3-phenylprop-2-en-1-yl]oxy}benzaldehyde
• Synonyms: 3-{[(2E)-3-Phenylprop-2-enyl]oxy}benzaldehyde

Database IDs

• MDL Number: MFCD06760257
• PubChem SID: 160989502
• PubChem CID: 15322101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8624656
• LogD (pH = 7.4): 3.8624656
• Log P: 3.8624656
• Molar Refractivity: 74.0364 cm^3
• Polarizability: 27.877958 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false