ethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate

C16H18F3NO4 — CID 102255804

IUPACethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate
SMILESCC/C=C(\O/C(=N\c1ccc(OC)cc1)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C16H18F3NO4/c1-4-6-13(14(21)23-5-2)24-15(16(17,18)19)20-11-7-9-12(22-3)10-8-11/h6-10H,4-5H2,1-3H3/b13-6-,20-15-
InChIKeySMQWHDMLRHEFMP-UWLPKWSVSA-N
MW345.32 g/mol
LogP4.16
Rot. Bonds6

About ethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate

ethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate (PubChem CID 102255804) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is ethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate
PubChem CID102255804
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Nameethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate
SMILESCC/C=C(\O/C(=N\c1ccc(OC)cc1)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C16H18F3NO4/c1-4-6-13(14(21)23-5-2)24-15(16(17,18)19)20-11-7-9-12(22-3)10-8-11/h6-10H,4-5H2,1-3H3/b13-6-,20-15-
InChIKeySMQWHDMLRHEFMP-UWLPKWSVSA-N
XLogP4.16
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-6-oxohept-2-enyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate
CID 135079006
ethyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)iminoacetate
CID 11370410
[(2E,4E)-octa-2,4-dienyl] 2,2,2-trifluoro-N-(4-methoxyphenyl)ethanimidate
CID 135079009
ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate
CID 137211307
ethyl 2-(4-bromophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 135078809
but-3-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)iminopropanoate
CID 102519384
ethyl 2-(3-fluorophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 45102978
1,1,1-trifluoro-N-(4-methoxyphenyl)propan-2-imine
CID 14116536
N'-(4-methoxyphenyl)propanimidamide
CID 63174454
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate
CID 12654231
ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate
CID 15273554
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate?
The IUPAC name of ethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate (CID 102255804) is ethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate?
The canonical SMILES for ethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate is CC/C=C(\O/C(=N\c1ccc(OC)cc1)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate?
The InChIKey is SMQWHDMLRHEFMP-UWLPKWSVSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-4-6-13(14(21)23-5-2)24-15(16(17,18)19)20-11-7-9-12(22-3)10-8-11/h6-10H,4-5H2,1-3H3/b13-6-,20-15-.
What are the key properties of ethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate?
ethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate has a molecular weight of 345.32 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[N-(4-methoxyphenyl)-C-(trifluoromethyl)carbonimidoyl]oxypent-2-enoate is sourced from PubChem (CID 102255804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).