ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-phenyliminopropanoate

C17H15Cl2FN2O2 — CID 54270432

IUPACethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-phenyliminopropanoate
SMILESCCOC(=O)C(/C=N/c1ccccc1)Cc1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C17H15Cl2FN2O2/c1-2-24-17(23)12(10-21-13-6-4-3-5-7-13)8-11-9-14(20)16(19)22-15(11)18/h3-7,9-10,12H,2,8H2,1H3/b21-10+
InChIKeyRJSMWMSSYOZNDU-UFFVCSGVSA-N
MW369.22 g/mol
LogP4.65
Rot. Bonds6

About ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-phenyliminopropanoate

ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-phenyliminopropanoate (PubChem CID 54270432) has the molecular formula C17H15Cl2FN2O2 and a molecular weight of 369.22 g/mol. Its IUPAC name is ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-phenyliminopropanoate.

Molecular Properties

Compound Nameethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-phenyliminopropanoate
PubChem CID54270432
Molecular FormulaC17H15Cl2FN2O2
Molecular Weight369.22 g/mol
Exact Mass368.05
IUPAC Nameethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-phenyliminopropanoate
SMILESCCOC(=O)C(/C=N/c1ccccc1)Cc1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C17H15Cl2FN2O2/c1-2-24-17(23)12(10-21-13-6-4-3-5-7-13)8-11-9-14(20)16(19)22-15(11)18/h3-7,9-10,12H,2,8H2,1H3/b21-10+
InChIKeyRJSMWMSSYOZNDU-UFFVCSGVSA-N
XLogP4.65
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-(2-chloropyridin-3-yl)propanoate
CID 23157117
Ethyl 2,6-dichloro-5-fluoronicotinylacetate
CID 34174405
Ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-iminopropanoate
CID 23726678
Ethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(4,5,6-trichloro-3-pyridinyl)propanoate
CID 53782026
Ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(4-fluorophenyl)iminopropanoate
CID 53825440
Ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-(4-hydroxyphenyl)iminopropanoate
CID 53973382
Ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(3-fluoro-4-pyridinyl)imino]propanoate
CID 54050724
Ethyl 3-(4,6-dichloro-5-fluoro-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate
CID 54221721
Ethyl 3-(2,6-dichloro-5-fluoro-4-methyl-3-pyridinyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-oxopropanoate
CID 54245445
Ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate
CID 54262925
Ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-[(5-fluoro-2-pyridinyl)imino]propanoate
CID 54546627
Ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-[(2,4,6-trifluorophenyl)iminomethyl]propanoate
CID 57156081

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-phenyliminopropanoate?
The IUPAC name of ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-phenyliminopropanoate (CID 54270432) is ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-phenyliminopropanoate.
What is the SMILES notation for ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-phenyliminopropanoate?
The canonical SMILES for ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-phenyliminopropanoate is CCOC(=O)C(/C=N/c1ccccc1)Cc1cc(F)c(Cl)nc1Cl.
What is the InChIKey of ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-phenyliminopropanoate?
The InChIKey is RJSMWMSSYOZNDU-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H15Cl2FN2O2/c1-2-24-17(23)12(10-21-13-6-4-3-5-7-13)8-11-9-14(20)16(19)22-15(11)18/h3-7,9-10,12H,2,8H2,1H3/b21-10+.
What are the key properties of ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-phenyliminopropanoate?
ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-phenyliminopropanoate has a molecular weight of 369.22 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-dichloro-5-fluoro-3-pyridinyl)methyl]-3-phenyliminopropanoate is sourced from PubChem (CID 54270432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).