ethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate

C16H13Cl2FN2O3 — CID 135879387

IUPACethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/C1CC1)=C(\O)c1cc(F)c(Cl)c(C#N)c1Cl
InChIInChI=1S/C16H13Cl2FN2O3/c1-2-24-16(23)11(7-21-8-3-4-8)15(22)9-5-12(19)14(18)10(6-20)13(9)17/h5,7-8,22H,2-4H2,1H3/b15-11-,21-7+
InChIKeyVAKSZOHWRUKROD-CIVLEVROSA-N
MW371.20 g/mol
LogP4.07
Rot. Bonds5

About ethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate

ethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate (PubChem CID 135879387) has the molecular formula C16H13Cl2FN2O3 and a molecular weight of 371.20 g/mol. Its IUPAC name is ethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate
PubChem CID135879387
Molecular FormulaC16H13Cl2FN2O3
Molecular Weight371.20 g/mol
Exact Mass370.03
IUPAC Nameethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/C1CC1)=C(\O)c1cc(F)c(Cl)c(C#N)c1Cl
InChIInChI=1S/C16H13Cl2FN2O3/c1-2-24-16(23)11(7-21-8-3-4-8)15(22)9-5-12(19)14(18)10(6-20)13(9)17/h5,7-8,22H,2-4H2,1H3/b15-11-,21-7+
InChIKeyVAKSZOHWRUKROD-CIVLEVROSA-N
XLogP4.07
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 54.07
H-Bond Donors ≤ 51
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(5-chloro-2,3,4-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 149163312
ethyl (Z)-3-(3-bromo-2,4,5-trifluorophenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 135406438
ethyl 3-(4-bromo-2-fluoro-5-methylphenyl)-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 157375204
ethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate
CID 54377300
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
methyl (E)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
CID 135475707
ethyl 3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 137126504
ethyl (Z)-3-[2-chloro-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(cyclopropyliminomethyl)-3-hydroxyprop-2-enoate
CID 135802217
ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 171370185
ethyl 2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,4-trifluoro-6-methylcyclohexa-1,5-dien-1-yl)prop-2-enoate
CID 151025195

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate (CID 135879387) is ethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate is CCOC(=O)C(/C=N/C1CC1)=C(\O)c1cc(F)c(Cl)c(C#N)c1Cl.
What is the InChIKey of ethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate?
The InChIKey is VAKSZOHWRUKROD-CIVLEVROSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O3/c1-2-24-16(23)11(7-21-8-3-4-8)15(22)9-5-12(19)14(18)10(6-20)13(9)17/h5,7-8,22H,2-4H2,1H3/b15-11-,21-7+.
What are the key properties of ethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate?
ethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate has a molecular weight of 371.20 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 135879387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).