ethyl 2-(cyclopropyliminomethyl)-3-[2,4-difluoro-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-3-hydroxyprop-2-enoate

C16H16F5NO3 — CID 173330694

IUPACethyl 2-(cyclopropyliminomethyl)-3-[2,4-difluoro-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/C1CC1)=C(O)C1C=CC(F)(C(F)(F)F)C=C1F
InChIInChI=1S/C16H16F5NO3/c1-2-25-14(24)11(8-22-9-3-4-9)13(23)10-5-6-15(18,7-12(10)17)16(19,20)21/h5-10,23H,2-4H2,1H3/b13-11?,22-8+
InChIKeyDWLIHBQZORWDMV-HQGYCITISA-N
MW365.30 g/mol
LogP3.90
Rot. Bonds5

About ethyl 2-(cyclopropyliminomethyl)-3-[2,4-difluoro-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-3-hydroxyprop-2-enoate

ethyl 2-(cyclopropyliminomethyl)-3-[2,4-difluoro-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-3-hydroxyprop-2-enoate (PubChem CID 173330694) has the molecular formula C16H16F5NO3 and a molecular weight of 365.30 g/mol. Its IUPAC name is ethyl 2-(cyclopropyliminomethyl)-3-[2,4-difluoro-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropyliminomethyl)-3-[2,4-difluoro-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-3-hydroxyprop-2-enoate
PubChem CID173330694
Molecular FormulaC16H16F5NO3
Molecular Weight365.30 g/mol
Exact Mass365.11
IUPAC Nameethyl 2-(cyclopropyliminomethyl)-3-[2,4-difluoro-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/C1CC1)=C(O)C1C=CC(F)(C(F)(F)F)C=C1F
InChIInChI=1S/C16H16F5NO3/c1-2-25-14(24)11(8-22-9-3-4-9)13(23)10-5-6-15(18,7-12(10)17)16(19,20)21/h5-10,23H,2-4H2,1H3/b13-11?,22-8+
InChIKeyDWLIHBQZORWDMV-HQGYCITISA-N
XLogP3.90
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.90
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': 'isolated_alkene', '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 2-(cyclopropyliminomethyl)-3-hydroxy-3-(3,4,5,6-tetrafluoro-3-methylcyclohexa-1,4-dien-1-yl)prop-2-enoate
CID 173338893
ethyl 3-(5-chloro-2,3,4-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 149163312
ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 135406438
ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 157375204
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-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
CID 135430182
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[[(3R)-oxolan-3-yl]iminomethyl]prop-2-enoate
CID 148545917
ethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 135802217
ethyl (E)-4,4,5,5,6,6,6-heptafluoro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]hex-2-enoate
CID 137211307
methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate
CID 135410048

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropyliminomethyl)-3-[2,4-difluoro-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl 2-(cyclopropyliminomethyl)-3-[2,4-difluoro-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-3-hydroxyprop-2-enoate (CID 173330694) is ethyl 2-(cyclopropyliminomethyl)-3-[2,4-difluoro-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl 2-(cyclopropyliminomethyl)-3-[2,4-difluoro-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl 2-(cyclopropyliminomethyl)-3-[2,4-difluoro-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-3-hydroxyprop-2-enoate is CCOC(=O)C(/C=N/C1CC1)=C(O)C1C=CC(F)(C(F)(F)F)C=C1F.
What is the InChIKey of ethyl 2-(cyclopropyliminomethyl)-3-[2,4-difluoro-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-3-hydroxyprop-2-enoate?
The InChIKey is DWLIHBQZORWDMV-HQGYCITISA-N. The full InChI is InChI=1S/C16H16F5NO3/c1-2-25-14(24)11(8-22-9-3-4-9)13(23)10-5-6-15(18,7-12(10)17)16(19,20)21/h5-10,23H,2-4H2,1H3/b13-11?,22-8+.
What are the key properties of ethyl 2-(cyclopropyliminomethyl)-3-[2,4-difluoro-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-3-hydroxyprop-2-enoate?
ethyl 2-(cyclopropyliminomethyl)-3-[2,4-difluoro-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-3-hydroxyprop-2-enoate has a molecular weight of 365.30 g/mol, XLogP of 3.90, 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-[2,4-difluoro-4-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 173330694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).