ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate

C17H17Cl2FN2O7 — CID 135507516

IUPACethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/[C@@H](C)COC(C)=O)=C(\O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C17H17Cl2FN2O7/c1-4-28-17(25)11(6-21-8(2)7-29-9(3)23)16(24)10-5-12(20)14(19)15(13(10)18)22(26)27/h5-6,8,24H,4,7H2,1-3H3/b16-11-,21-6+/t8-/m0/s1
InChIKeyWEPIRVOFZCSKHL-MMJMHXDASA-N
MW451.23 g/mol
LogP3.90
Rot. Bonds8

About ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate

ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate (PubChem CID 135507516) has the molecular formula C17H17Cl2FN2O7 and a molecular weight of 451.23 g/mol. Its IUPAC name is ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
PubChem CID135507516
Molecular FormulaC17H17Cl2FN2O7
Molecular Weight451.23 g/mol
Exact Mass450.04
IUPAC Nameethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/[C@@H](C)COC(C)=O)=C(\O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C17H17Cl2FN2O7/c1-4-28-17(25)11(6-21-8(2)7-29-9(3)23)16(24)10-5-12(20)14(19)15(13(10)18)22(26)27/h5-6,8,24H,4,7H2,1-3H3/b16-11-,21-6+/t8-/m0/s1
InChIKeyWEPIRVOFZCSKHL-MMJMHXDASA-N
XLogP3.90
TPSA128.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.23
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 137126504
methyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
CID 135475707
ethyl (Z)-3-hydroxy-2-[[(2S)-1-hydroxypropan-2-yl]iminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135542674
diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate
CID 135538558
ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 171370185
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 3-(2-chloro-5-iodo-3-nitrophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate
CID 159851693
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 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120
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

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate (CID 135507516) is ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate is CCOC(=O)C(/C=N/[C@@H](C)COC(C)=O)=C(\O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl.
What is the InChIKey of ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate?
The InChIKey is WEPIRVOFZCSKHL-MMJMHXDASA-N. The full InChI is InChI=1S/C17H17Cl2FN2O7/c1-4-28-17(25)11(6-21-8(2)7-29-9(3)23)16(24)10-5-12(20)14(19)15(13(10)18)22(26)27/h5-6,8,24H,4,7H2,1-3H3/b16-11-,21-6+/t8-/m0/s1.
What are the key properties of ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate?
ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate has a molecular weight of 451.23 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 135507516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).