ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate

C17H12F4N2O3 — CID 135499059

IUPACethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cn1)=C(/O)c1cc(F)c(F)cc1F
InChIInChI=1S/C17H12F4N2O3/c1-2-26-17(25)11(8-23-15-4-3-9(18)7-22-15)16(24)10-5-13(20)14(21)6-12(10)19/h3-8,24H,2H2,1H3/b16-11+,23-8+
InChIKeyRSYZKIJPUVSQDC-HIZGUPRWSA-N
MW368.29 g/mol
LogP3.87
Rot. Bonds5

About ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate

ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate (PubChem CID 135499059) has the molecular formula C17H12F4N2O3 and a molecular weight of 368.29 g/mol. Its IUPAC name is ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
PubChem CID135499059
Molecular FormulaC17H12F4N2O3
Molecular Weight368.29 g/mol
Exact Mass368.08
IUPAC Nameethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cn1)=C(/O)c1cc(F)c(F)cc1F
InChIInChI=1S/C17H12F4N2O3/c1-2-26-17(25)11(8-23-15-4-3-9(18)7-22-15)16(24)10-5-13(20)14(21)6-12(10)19/h3-8,24H,2H2,1H3/b16-11+,23-8+
InChIKeyRSYZKIJPUVSQDC-HIZGUPRWSA-N
XLogP3.87
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate (CID 135499059) is ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate is CCOC(=O)C(/C=N/c1ccc(F)cn1)=C(/O)c1cc(F)c(F)cc1F.
What is the InChIKey of ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
The InChIKey is RSYZKIJPUVSQDC-HIZGUPRWSA-N. The full InChI is InChI=1S/C17H12F4N2O3/c1-2-26-17(25)11(8-23-15-4-3-9(18)7-22-15)16(24)10-5-13(20)14(21)6-12(10)19/h3-8,24H,2H2,1H3/b16-11+,23-8+.
What are the key properties of ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate?
ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate has a molecular weight of 368.29 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate is sourced from PubChem (CID 135499059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).