ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate

C15H15F4NO4 — CID 135542674

IUPACethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/[C@@H](C)CO)=C(\O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C15H15F4NO4/c1-3-24-15(23)9(5-20-7(2)6-21)14(22)8-4-10(16)12(18)13(19)11(8)17/h4-5,7,21-22H,3,6H2,1-2H3/b14-9-,20-5+/t7-/m0/s1
InChIKeyVXODLUWUEYCDHT-QUFORGCLSA-N
MW349.28 g/mol
LogP2.53
Rot. Bonds6

About ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate

ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate (PubChem CID 135542674) has the molecular formula C15H15F4NO4 and a molecular weight of 349.28 g/mol. Its IUPAC name is ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
PubChem CID135542674
Molecular FormulaC15H15F4NO4
Molecular Weight349.28 g/mol
Exact Mass349.09
IUPAC Nameethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/[C@@H](C)CO)=C(\O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C15H15F4NO4/c1-3-24-15(23)9(5-20-7(2)6-21)14(22)8-4-10(16)12(18)13(19)11(8)17/h4-5,7,21-22H,3,6H2,1-2H3/b14-9-,20-5+/t7-/m0/s1
InChIKeyVXODLUWUEYCDHT-QUFORGCLSA-N
XLogP2.53
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-3-[4-(1-acetamidocyclopropyl)-2,3,5-trifluorophenyl]-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]prop-2-enoate
CID 135443915
ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135987226
ethyl (Z)-3-hydroxy-2-[(3-hydroxy-9,10-dioxoanthracen-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135414504
ethyl (E)-2-[(5-tert-butyl-2-hydroxyphenyl)iminomethyl]-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135737434
2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate
CID 159228519
ethyl 3-(5-bromo-2,4-difluorophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-4-methylpentan-2-yl]iminomethyl]prop-2-enoate
CID 173102125
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 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120
ethyl (E)-3-hydroxy-2-[(3-hydroxyphenanthren-2-yl)iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135520324
ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 135406438

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate (CID 135542674) is ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate is CCOC(=O)C(/C=N/[C@@H](C)CO)=C(\O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?
The InChIKey is VXODLUWUEYCDHT-QUFORGCLSA-N. The full InChI is InChI=1S/C15H15F4NO4/c1-3-24-15(23)9(5-20-7(2)6-21)14(22)8-4-10(16)12(18)13(19)11(8)17/h4-5,7,21-22H,3,6H2,1-2H3/b14-9-,20-5+/t7-/m0/s1.
What are the key properties of ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate?
ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate has a molecular weight of 349.28 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate is sourced from PubChem (CID 135542674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).