ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate

C14H13Cl2FN2O5 — CID 137126504

IUPACethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
SMILESCC/N=C/C(C(=O)OCC)=C(O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H13Cl2FN2O5/c1-3-18-6-8(14(21)24-4-2)13(20)7-5-9(17)11(16)12(10(7)15)19(22)23/h5-6,20H,3-4H2,1-2H3/b13-8?,18-6+
InChIKeyWEMFAXAGLJQRRI-KFORCUSJSA-N
MW379.17 g/mol
LogP3.96
Rot. Bonds6

About ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate

ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate (PubChem CID 137126504) has the molecular formula C14H13Cl2FN2O5 and a molecular weight of 379.17 g/mol. Its IUPAC name is ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
PubChem CID137126504
Molecular FormulaC14H13Cl2FN2O5
Molecular Weight379.17 g/mol
Exact Mass378.02
IUPAC Nameethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
SMILESCC/N=C/C(C(=O)OCC)=C(O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H13Cl2FN2O5/c1-3-18-6-8(14(21)24-4-2)13(20)7-5-9(17)11(16)12(10(7)15)19(22)23/h5-6,20H,3-4H2,1-2H3/b13-8?,18-6+
InChIKeyWEMFAXAGLJQRRI-KFORCUSJSA-N
XLogP3.96
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (Z)-2-[[(2S)-1-acetyloxypropan-2-yl]iminomethyl]-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
CID 135507516
ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 171370185
ethyl 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120
methyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
CID 135475707
ethyl 3-(2-chloro-5-iodo-3-nitrophenyl)-3-hydroxy-2-(2-hydroxyethyliminomethyl)prop-2-enoate
CID 159851693
ethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 149163238
ethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate
CID 135879387
diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate
CID 135538558
ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 173237734
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-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135987226

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate (CID 137126504) is ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate is CC/N=C/C(C(=O)OCC)=C(O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl.
What is the InChIKey of ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate?
The InChIKey is WEMFAXAGLJQRRI-KFORCUSJSA-N. The full InChI is InChI=1S/C14H13Cl2FN2O5/c1-3-18-6-8(14(21)24-4-2)13(20)7-5-9(17)11(16)12(10(7)15)19(22)23/h5-6,20H,3-4H2,1-2H3/b13-8?,18-6+.
What are the key properties of ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate?
ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate has a molecular weight of 379.17 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 137126504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).