ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate

C16H15F3N2O5 — CID 173237734

IUPACethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
SMILESC=CC/N=C/C(C(=O)OCC)=C(O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C16H15F3N2O5/c1-4-6-20-7-9(16(23)26-5-2)15(22)10-11(17)8(3)12(18)13(19)14(10)21(24)25/h4,7,22H,1,5-6H2,2-3H3/b15-9?,20-7+
InChIKeyHAIZBJONOFEKPA-UCRIWHSLSA-N
MW372.30 g/mol
LogP3.41
Rot. Bonds7

About ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate

ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate (PubChem CID 173237734) has the molecular formula C16H15F3N2O5 and a molecular weight of 372.30 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
PubChem CID173237734
Molecular FormulaC16H15F3N2O5
Molecular Weight372.30 g/mol
Exact Mass372.09
IUPAC Nameethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
SMILESC=CC/N=C/C(C(=O)OCC)=C(O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C16H15F3N2O5/c1-4-6-20-7-9(16(23)26-5-2)15(22)10-11(17)8(3)12(18)13(19)14(10)21(24)25/h4,7,22H,1,5-6H2,2-3H3/b15-9?,20-7+
InChIKeyHAIZBJONOFEKPA-UCRIWHSLSA-N
XLogP3.41
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 53.41
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate (CID 173237734) is ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate is C=CC/N=C/C(C(=O)OCC)=C(O)c1c(F)c(C)c(F)c(F)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
The InChIKey is HAIZBJONOFEKPA-UCRIWHSLSA-N. The full InChI is InChI=1S/C16H15F3N2O5/c1-4-6-20-7-9(16(23)26-5-2)15(22)10-11(17)8(3)12(18)13(19)14(10)21(24)25/h4,7,22H,1,5-6H2,2-3H3/b15-9?,20-7+.
What are the key properties of ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate?
ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate has a molecular weight of 372.30 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 173237734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).