ethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate

C17H17F4NO5 — CID 149163271

IUPACethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/CCOC(C)=O)=C(O)c1c(C)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H17F4NO5/c1-4-26-17(25)10(7-22-5-6-27-9(3)23)16(24)11-8(2)12(18)14(20)15(21)13(11)19/h7,24H,4-6H2,1-3H3/b16-10?,22-7+
InChIKeyWIDINWQREBBYEQ-OVYSWINKSA-N
MW391.32 g/mol
LogP3.02
Rot. Bonds7

About ethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate

ethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate (PubChem CID 149163271) has the molecular formula C17H17F4NO5 and a molecular weight of 391.32 g/mol. Its IUPAC name is ethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate
PubChem CID149163271
Molecular FormulaC17H17F4NO5
Molecular Weight391.32 g/mol
Exact Mass391.10
IUPAC Nameethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/CCOC(C)=O)=C(O)c1c(C)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H17F4NO5/c1-4-26-17(25)10(7-22-5-6-27-9(3)23)16(24)11-8(2)12(18)14(20)15(21)13(11)19/h7,24H,4-6H2,1-3H3/b16-10?,22-7+
InChIKeyWIDINWQREBBYEQ-OVYSWINKSA-N
XLogP3.02
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

butyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 135706141
ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 173237734
3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid
CID 135837075
ethyl 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120
ethyl (Z)-3-hydroxy-2-(2-sulfanylethyliminomethyl)-3-[2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate
CID 135490920
ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 148545897
ethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 149163238
ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 171370185
ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135987226
propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 135706134
ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135542674
ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 137126504

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate (CID 149163271) is ethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate is CCOC(=O)C(/C=N/CCOC(C)=O)=C(O)c1c(C)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate?
The InChIKey is WIDINWQREBBYEQ-OVYSWINKSA-N. The full InChI is InChI=1S/C17H17F4NO5/c1-4-26-17(25)10(7-22-5-6-27-9(3)23)16(24)11-8(2)12(18)14(20)15(21)13(11)19/h7,24H,4-6H2,1-3H3/b16-10?,22-7+.
What are the key properties of ethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate?
ethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate has a molecular weight of 391.32 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetyloxyethyliminomethyl)-3-hydroxy-3-(2,3,4,5-tetrafluoro-6-methylphenyl)prop-2-enoate is sourced from PubChem (CID 149163271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).