ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3,6-difluorophenyl)-3-oxopropanoate

C15H13Cl2F2NO3 — CID 54343498

IUPACethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3,6-difluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/C1CC1)C(=O)c1c(F)cc(Cl)c(F)c1Cl
InChIInChI=1S/C15H13Cl2F2NO3/c1-2-23-15(22)8(6-20-7-3-4-7)14(21)11-10(18)5-9(16)13(19)12(11)17/h5-8H,2-4H2,1H3/b20-6+
InChIKeyUAPRPSCYJVGLBO-CGOBSMCZSA-N
MW364.18 g/mol
LogP3.87
Rot. Bonds6

About ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3,6-difluorophenyl)-3-oxopropanoate

ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3,6-difluorophenyl)-3-oxopropanoate (PubChem CID 54343498) has the molecular formula C15H13Cl2F2NO3 and a molecular weight of 364.18 g/mol. Its IUPAC name is ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3,6-difluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3,6-difluorophenyl)-3-oxopropanoate
PubChem CID54343498
Molecular FormulaC15H13Cl2F2NO3
Molecular Weight364.18 g/mol
Exact Mass363.02
IUPAC Nameethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3,6-difluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/C1CC1)C(=O)c1c(F)cc(Cl)c(F)c1Cl
InChIInChI=1S/C15H13Cl2F2NO3/c1-2-23-15(22)8(6-20-7-3-4-7)14(21)11-10(18)5-9(16)13(19)12(11)17/h5-8H,2-4H2,1H3/b20-6+
InChIKeyUAPRPSCYJVGLBO-CGOBSMCZSA-N
XLogP3.87
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3,6-difluorophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3,6-difluorophenyl)-3-oxopropanoate (CID 54343498) is ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3,6-difluorophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3,6-difluorophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3,6-difluorophenyl)-3-oxopropanoate is CCOC(=O)C(/C=N/C1CC1)C(=O)c1c(F)cc(Cl)c(F)c1Cl.
What is the InChIKey of ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3,6-difluorophenyl)-3-oxopropanoate?
The InChIKey is UAPRPSCYJVGLBO-CGOBSMCZSA-N. The full InChI is InChI=1S/C15H13Cl2F2NO3/c1-2-23-15(22)8(6-20-7-3-4-7)14(21)11-10(18)5-9(16)13(19)12(11)17/h5-8H,2-4H2,1H3/b20-6+.
What are the key properties of ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3,6-difluorophenyl)-3-oxopropanoate?
ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3,6-difluorophenyl)-3-oxopropanoate has a molecular weight of 364.18 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3,6-difluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 54343498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).