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

C15H13Cl2FN2O5 — CID 148545873

IUPACethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/C1CC1)=C(O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C15H13Cl2FN2O5/c1-2-25-15(22)9(6-19-7-3-4-7)14(21)8-5-10(18)12(17)13(11(8)16)20(23)24/h5-7,21H,2-4H2,1H3/b14-9?,19-6+
InChIKeyUMXZRZCTSHXEGK-FODVYSCUSA-N
MW391.18 g/mol
LogP4.11
Rot. Bonds6

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

ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate (PubChem CID 148545873) has the molecular formula C15H13Cl2FN2O5 and a molecular weight of 391.18 g/mol. Its IUPAC name is ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
PubChem CID148545873
Molecular FormulaC15H13Cl2FN2O5
Molecular Weight391.18 g/mol
Exact Mass390.02
IUPAC Nameethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(/C=N/C1CC1)=C(O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C15H13Cl2FN2O5/c1-2-25-15(22)9(6-19-7-3-4-7)14(21)8-5-10(18)12(17)13(11(8)16)20(23)24/h5-7,21H,2-4H2,1H3/b14-9?,19-6+
InChIKeyUMXZRZCTSHXEGK-FODVYSCUSA-N
XLogP4.11
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.18
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate (CID 148545873) is ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate is CCOC(=O)C(/C=N/C1CC1)=C(O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl.
What is the InChIKey of ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate?
The InChIKey is UMXZRZCTSHXEGK-FODVYSCUSA-N. The full InChI is InChI=1S/C15H13Cl2FN2O5/c1-2-25-15(22)9(6-19-7-3-4-7)14(21)8-5-10(18)12(17)13(11(8)16)20(23)24/h5-7,21H,2-4H2,1H3/b14-9?,19-6+.
What are the key properties of ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate?
ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate has a molecular weight of 391.18 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropyliminomethyl)-3-(2,4-dichloro-5-fluoro-3-nitrophenyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 148545873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).