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

C14H14Cl2FNO3 — CID 171370185

IUPACethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
SMILESCC/N=C/C(C(=O)OCC)=C(O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2FNO3/c1-3-18-7-9(14(20)21-4-2)13(19)8-5-12(17)11(16)6-10(8)15/h5-7,19H,3-4H2,1-2H3/b13-9?,18-7+
InChIKeyFFBMETIQMRQWCR-PXVLCNHJSA-N
MW334.17 g/mol
LogP4.06
Rot. Bonds5

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

ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate (PubChem CID 171370185) has the molecular formula C14H14Cl2FNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
PubChem CID171370185
Molecular FormulaC14H14Cl2FNO3
Molecular Weight334.17 g/mol
Exact Mass333.03
IUPAC Nameethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
SMILESCC/N=C/C(C(=O)OCC)=C(O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2FNO3/c1-3-18-7-9(14(20)21-4-2)13(19)8-5-12(17)11(16)6-10(8)15/h5-7,19H,3-4H2,1-2H3/b13-9?,18-7+
InChIKeyFFBMETIQMRQWCR-PXVLCNHJSA-N
XLogP4.06
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 54.06
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(ethyliminomethyl)-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 160777120
ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 137126504
ethyl 3-(2,4-difluoro-3-methoxyphenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 149163238
ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163520
diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate
CID 135538558
ethyl (Z)-3-hydroxy-2-[[1-(hydroxymethyl)cyclobutyl]methyliminomethyl]-3-(2,3,4,5-tetrafluorophenyl)prop-2-enoate
CID 135987226
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-(5-chloro-2,3,4-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 149163312
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
ethyl (E)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135482346
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 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate (CID 171370185) is ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate is CC/N=C/C(C(=O)OCC)=C(O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate?
The InChIKey is FFBMETIQMRQWCR-PXVLCNHJSA-N. The full InChI is InChI=1S/C14H14Cl2FNO3/c1-3-18-7-9(14(20)21-4-2)13(19)8-5-12(17)11(16)6-10(8)15/h5-7,19H,3-4H2,1-2H3/b13-9?,18-7+.
What are the key properties of ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate?
ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate has a molecular weight of 334.17 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 171370185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).