ethenyl N-[1-(2-cyclohexyl-3-oxo-1H-isoindol-5-yl)ethenyl]-2,2-difluoropropanimidate

C21H24F2N2O2 — CID 145235403

IUPACethenyl N-[1-(2-cyclohexyl-3-oxo-1H-isoindol-5-yl)ethenyl]-2,2-difluoropropanimidate
SMILESC=CO/C(=N\C(=C)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2)C(C)(F)F
InChIInChI=1S/C21H24F2N2O2/c1-4-27-20(21(3,22)23)24-14(2)15-10-11-16-13-25(19(26)18(16)12-15)17-8-6-5-7-9-17/h4,10-12,17H,1-2,5-9,13H2,3H3/b24-20-
InChIKeyUPRQDFNWPQDZBB-GFMRDNFCSA-N
MW374.43 g/mol
LogP5.16
Rot. Bonds5

About ethenyl N-[1-(2-cyclohexyl-3-oxo-1H-isoindol-5-yl)ethenyl]-2,2-difluoropropanimidate

ethenyl N-[1-(2-cyclohexyl-3-oxo-1H-isoindol-5-yl)ethenyl]-2,2-difluoropropanimidate (PubChem CID 145235403) has the molecular formula C21H24F2N2O2 and a molecular weight of 374.43 g/mol. Its IUPAC name is ethenyl N-[1-(2-cyclohexyl-3-oxo-1H-isoindol-5-yl)ethenyl]-2,2-difluoropropanimidate.

Molecular Properties

Compound Nameethenyl N-[1-(2-cyclohexyl-3-oxo-1H-isoindol-5-yl)ethenyl]-2,2-difluoropropanimidate
PubChem CID145235403
Molecular FormulaC21H24F2N2O2
Molecular Weight374.43 g/mol
Exact Mass374.18
IUPAC Nameethenyl N-[1-(2-cyclohexyl-3-oxo-1H-isoindol-5-yl)ethenyl]-2,2-difluoropropanimidate
SMILESC=CO/C(=N\C(=C)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2)C(C)(F)F
InChIInChI=1S/C21H24F2N2O2/c1-4-27-20(21(3,22)23)24-14(2)15-10-11-16-13-25(19(26)18(16)12-15)17-8-6-5-7-9-17/h4,10-12,17H,1-2,5-9,13H2,3H3/b24-20-
InChIKeyUPRQDFNWPQDZBB-GFMRDNFCSA-N
XLogP5.16
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl N-[1-(2-cyclohexyl-3-oxo-1H-isoindol-5-yl)ethenyl]-2,2-difluoropropanimidate?
The IUPAC name of ethenyl N-[1-(2-cyclohexyl-3-oxo-1H-isoindol-5-yl)ethenyl]-2,2-difluoropropanimidate (CID 145235403) is ethenyl N-[1-(2-cyclohexyl-3-oxo-1H-isoindol-5-yl)ethenyl]-2,2-difluoropropanimidate.
What is the SMILES notation for ethenyl N-[1-(2-cyclohexyl-3-oxo-1H-isoindol-5-yl)ethenyl]-2,2-difluoropropanimidate?
The canonical SMILES for ethenyl N-[1-(2-cyclohexyl-3-oxo-1H-isoindol-5-yl)ethenyl]-2,2-difluoropropanimidate is C=CO/C(=N\C(=C)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2)C(C)(F)F.
What is the InChIKey of ethenyl N-[1-(2-cyclohexyl-3-oxo-1H-isoindol-5-yl)ethenyl]-2,2-difluoropropanimidate?
The InChIKey is UPRQDFNWPQDZBB-GFMRDNFCSA-N. The full InChI is InChI=1S/C21H24F2N2O2/c1-4-27-20(21(3,22)23)24-14(2)15-10-11-16-13-25(19(26)18(16)12-15)17-8-6-5-7-9-17/h4,10-12,17H,1-2,5-9,13H2,3H3/b24-20-.
What are the key properties of ethenyl N-[1-(2-cyclohexyl-3-oxo-1H-isoindol-5-yl)ethenyl]-2,2-difluoropropanimidate?
ethenyl N-[1-(2-cyclohexyl-3-oxo-1H-isoindol-5-yl)ethenyl]-2,2-difluoropropanimidate has a molecular weight of 374.43 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl N-[1-(2-cyclohexyl-3-oxo-1H-isoindol-5-yl)ethenyl]-2,2-difluoropropanimidate is sourced from PubChem (CID 145235403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).