ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate

C15H13BrF3NO3 — CID 135406438

IUPACethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/C1CC1)=C(\O)c1cc(F)c(F)c(Br)c1F
InChIInChI=1S/C15H13BrF3NO3/c1-2-23-15(22)9(6-20-7-3-4-7)14(21)8-5-10(17)13(19)11(16)12(8)18/h5-7,21H,2-4H2,1H3/b14-9-,20-6+
InChIKeyGCSCURAWKACUAQ-IYDXNWEYSA-N
MW392.17 g/mol
LogP3.93
Rot. Bonds5

About ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate

ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate (PubChem CID 135406438) has the molecular formula C15H13BrF3NO3 and a molecular weight of 392.17 g/mol. Its IUPAC name is ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
PubChem CID135406438
Molecular FormulaC15H13BrF3NO3
Molecular Weight392.17 g/mol
Exact Mass391.00
IUPAC Nameethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/C1CC1)=C(\O)c1cc(F)c(F)c(Br)c1F
InChIInChI=1S/C15H13BrF3NO3/c1-2-23-15(22)9(6-20-7-3-4-7)14(21)8-5-10(17)13(19)11(16)12(8)18/h5-7,21H,2-4H2,1H3/b14-9-,20-6+
InChIKeyGCSCURAWKACUAQ-IYDXNWEYSA-N
XLogP3.93
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.17
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 157375204
ethyl 3-(5-chloro-2,3,4-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 149163312
ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163279
ethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate
CID 135879387
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 3-(2-chlorophenyl)-2-(cyclohexyliminomethyl)-3-hydroxyprop-2-enoate
CID 136914906
ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135542674
ethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,4-trifluoro-6-methylcyclohexa-1,5-dien-1-yl)prop-2-enoate
CID 151025195
ethyl (E)-2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135491311
ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135987226
ethyl 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate (CID 135406438) is ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate is CCOC(=O)C(/C=N/C1CC1)=C(\O)c1cc(F)c(F)c(Br)c1F.
What is the InChIKey of ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate?
The InChIKey is GCSCURAWKACUAQ-IYDXNWEYSA-N. The full InChI is InChI=1S/C15H13BrF3NO3/c1-2-23-15(22)9(6-20-7-3-4-7)14(21)8-5-10(17)13(19)11(16)12(8)18/h5-7,21H,2-4H2,1H3/b14-9-,20-6+.
What are the key properties of ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate?
ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate has a molecular weight of 392.17 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 135406438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).