[(Z)-6-oxohept-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate

C16H18F3NO3 — CID 135079006

IUPAC[(Z)-6-oxohept-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate
SMILESCOc1ccc(/N=C(\OC/C=C\CCC(C)=O)C(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO3/c1-12(21)6-4-3-5-11-23-15(16(17,18)19)20-13-7-9-14(22-2)10-8-13/h3,5,7-10H,4,6,11H2,1-2H3/b5-3-,20-15-
InChIKeyUMWCRKMGKZYDIP-PVHAKAMPSA-N
MW329.32 g/mol
LogP4.23
Rot. Bonds7

About [(Z)-6-oxohept-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate

[(Z)-6-oxohept-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate (PubChem CID 135079006) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is [(Z)-6-oxohept-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate.

Molecular Properties

Compound Name[(Z)-6-oxohept-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate
PubChem CID135079006
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name[(Z)-6-oxohept-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate
SMILESCOc1ccc(/N=C(\OC/C=C\CCC(C)=O)C(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO3/c1-12(21)6-4-3-5-11-23-15(16(17,18)19)20-13-7-9-14(22-2)10-8-13/h3,5,7-10H,4,6,11H2,1-2H3/b5-3-,20-15-
InChIKeyUMWCRKMGKZYDIP-PVHAKAMPSA-N
XLogP4.23
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-6-oxohept-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate?
The IUPAC name of [(Z)-6-oxohept-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate (CID 135079006) is [(Z)-6-oxohept-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate.
What is the SMILES notation for [(Z)-6-oxohept-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate?
The canonical SMILES for [(Z)-6-oxohept-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate is COc1ccc(/N=C(\OC/C=C\CCC(C)=O)C(F)(F)F)cc1.
What is the InChIKey of [(Z)-6-oxohept-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate?
The InChIKey is UMWCRKMGKZYDIP-PVHAKAMPSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-12(21)6-4-3-5-11-23-15(16(17,18)19)20-13-7-9-14(22-2)10-8-13/h3,5,7-10H,4,6,11H2,1-2H3/b5-3-,20-15-.
What are the key properties of [(Z)-6-oxohept-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate?
[(Z)-6-oxohept-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate has a molecular weight of 329.32 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-6-oxohept-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate is sourced from PubChem (CID 135079006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).