ethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(3,4,5,6-tetrafluoro-3-methylcyclohexa-1,4-dien-1-yl)prop-2-enoate

C16H17F4NO3 — CID 173338893

IUPACethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(3,4,5,6-tetrafluoro-3-methylcyclohexa-1,4-dien-1-yl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/C1CC1)=C(O)C1=CC(C)(F)C(F)=C(F)C1F
InChIInChI=1S/C16H17F4NO3/c1-3-24-15(23)10(7-21-8-4-5-8)13(22)9-6-16(2,20)14(19)12(18)11(9)17/h6-8,11,22H,3-5H2,1-2H3/b13-10?,21-7+
InChIKeyAGOSOJGFXYFIFF-GQPKMNDTSA-N
MW347.31 g/mol
LogP3.75
Rot. Bonds5

About ethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(3,4,5,6-tetrafluoro-3-methylcyclohexa-1,4-dien-1-yl)prop-2-enoate

ethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(3,4,5,6-tetrafluoro-3-methylcyclohexa-1,4-dien-1-yl)prop-2-enoate (PubChem CID 173338893) has the molecular formula C16H17F4NO3 and a molecular weight of 347.31 g/mol. Its IUPAC name is ethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(3,4,5,6-tetrafluoro-3-methylcyclohexa-1,4-dien-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(3,4,5,6-tetrafluoro-3-methylcyclohexa-1,4-dien-1-yl)prop-2-enoate
PubChem CID173338893
Molecular FormulaC16H17F4NO3
Molecular Weight347.31 g/mol
Exact Mass347.11
IUPAC Nameethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(3,4,5,6-tetrafluoro-3-methylcyclohexa-1,4-dien-1-yl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/C1CC1)=C(O)C1=CC(C)(F)C(F)=C(F)C1F
InChIInChI=1S/C16H17F4NO3/c1-3-24-15(23)10(7-21-8-4-5-8)13(22)9-6-16(2,20)14(19)12(18)11(9)17/h6-8,11,22H,3-5H2,1-2H3/b13-10?,21-7+
InChIKeyAGOSOJGFXYFIFF-GQPKMNDTSA-N
XLogP3.75
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,4-trifluoro-6-methylcyclohexa-1,5-dien-1-yl)prop-2-enoate
CID 151025195
ethyl 3-(5-chloro-2,3,4-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 149163312
ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 157375204
ethyl 2-(cyclopropyliminomethyl)-3-[2,4-difluoro-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-3-hydroxyprop-2-enoate
CID 173330694
ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 135406438
ethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate
CID 135879387
ethyl 3-(2-chlorophenyl)-2-(cyclohexyliminomethyl)-3-hydroxyprop-2-enoate
CID 136914906
ethyl (E)-2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135491311
ethyl (Z)-3-(3-chloro-2,4,5-trifluorophenyl)-2-[[(1S,2S)-2-fluorocyclopropyl]iminomethyl]-3-hydroxyprop-2-enoate
CID 135485486
ethyl (E)-3-(3-chloro-2,4,5-trifluorophenyl)-2-[[(1S,2S)-2-fluorocyclopropyl]iminomethyl]-3-hydroxyprop-2-enoate
CID 135773541
ethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 135802217
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate
CID 148545917

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(3,4,5,6-tetrafluoro-3-methylcyclohexa-1,4-dien-1-yl)prop-2-enoate?
The IUPAC name of ethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(3,4,5,6-tetrafluoro-3-methylcyclohexa-1,4-dien-1-yl)prop-2-enoate (CID 173338893) is ethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(3,4,5,6-tetrafluoro-3-methylcyclohexa-1,4-dien-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(3,4,5,6-tetrafluoro-3-methylcyclohexa-1,4-dien-1-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(3,4,5,6-tetrafluoro-3-methylcyclohexa-1,4-dien-1-yl)prop-2-enoate is CCOC(=O)C(/C=N/C1CC1)=C(O)C1=CC(C)(F)C(F)=C(F)C1F.
What is the InChIKey of ethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(3,4,5,6-tetrafluoro-3-methylcyclohexa-1,4-dien-1-yl)prop-2-enoate?
The InChIKey is AGOSOJGFXYFIFF-GQPKMNDTSA-N. The full InChI is InChI=1S/C16H17F4NO3/c1-3-24-15(23)10(7-21-8-4-5-8)13(22)9-6-16(2,20)14(19)12(18)11(9)17/h6-8,11,22H,3-5H2,1-2H3/b13-10?,21-7+.
What are the key properties of ethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(3,4,5,6-tetrafluoro-3-methylcyclohexa-1,4-dien-1-yl)prop-2-enoate?
ethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(3,4,5,6-tetrafluoro-3-methylcyclohexa-1,4-dien-1-yl)prop-2-enoate has a molecular weight of 347.31 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(3,4,5,6-tetrafluoro-3-methylcyclohexa-1,4-dien-1-yl)prop-2-enoate is sourced from PubChem (CID 173338893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).