[(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate

C20H20F3NO2 — CID 11245421

IUPAC[(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate
SMILESCOc1ccc(/N=C(\OC/C=C/CCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO2/c1-25-18-13-11-17(12-14-18)24-19(20(21,22)23)26-15-7-3-6-10-16-8-4-2-5-9-16/h2-5,7-9,11-14H,6,10,15H2,1H3/b7-3+,24-19-
InChIKeyVVHKDUVEOIIHML-KGMCZFSASA-N
MW363.38 g/mol
LogP5.49
Rot. Bonds7

About [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate

[(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate (PubChem CID 11245421) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate.

Molecular Properties

Compound Name[(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate
PubChem CID11245421
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name[(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate
SMILESCOc1ccc(/N=C(\OC/C=C/CCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO2/c1-25-18-13-11-17(12-14-18)24-19(20(21,22)23)26-15-7-3-6-10-16-8-4-2-5-9-16/h2-5,7-9,11-14H,6,10,15H2,1H3/b7-3+,24-19-
InChIKeyVVHKDUVEOIIHML-KGMCZFSASA-N
XLogP5.49
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.38
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate?
The IUPAC name of [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate (CID 11245421) is [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate.
What is the SMILES notation for [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate?
The canonical SMILES for [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate is COc1ccc(/N=C(\OC/C=C/CCc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate?
The InChIKey is VVHKDUVEOIIHML-KGMCZFSASA-N. The full InChI is InChI=1S/C20H20F3NO2/c1-25-18-13-11-17(12-14-18)24-19(20(21,22)23)26-15-7-3-6-10-16-8-4-2-5-9-16/h2-5,7-9,11-14H,6,10,15H2,1H3/b7-3+,24-19-.
What are the key properties of [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate?
[(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate has a molecular weight of 363.38 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-phenylpent-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate is sourced from PubChem (CID 11245421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).