2-[2-(ethenyloxy)ethyl]-1H,2H,3H-benzo[f]isoindole

• ChemBase ID: 209284
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: c12c(cc3c(c1)cccc3)CN(C2)CCOC=C
• Canonical SMILES: C=COCCN1Cc2c(C1)cc1c(c2)cccc1
• InChI: InChI=1S/C16H17NO/c1-2-18-8-7-17-11-15-9-13-5-3-4-6-14(13)10-16(15)12-17/h2-6,9-10H,1,7-8,11-12H2
• InChIKey: DSTLDMWWQRHZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethenyloxy)ethyl]-1H,2H,3H-benzo[f]isoindole
• IUPAC Traditional name: 2-[2-(ethenyloxy)ethyl]-1H,3H-benzo[f]isoindole

Database IDs

• PubChem SID: 164265194
• PubChem CID: 1786090

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8447294
• LogD (pH = 7.4): 3.0259244
• Log P: 3.1130455
• Molar Refractivity: 74.3412 cm^3
• Polarizability: 30.241596 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds