ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate

C17H14ClFN2O3 — CID 54262925

IUPACethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1)C(=O)c1cccnc1Cl
InChIInChI=1S/C17H14ClFN2O3/c1-2-24-17(23)14(10-21-12-7-5-11(19)6-8-12)15(22)13-4-3-9-20-16(13)18/h3-10,14H,2H2,1H3/b21-10+
InChIKeyRETQHBKJIJSPBF-UFFVCSGVSA-N
MW348.76 g/mol
LogP3.64
Rot. Bonds6

About ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate

ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate (PubChem CID 54262925) has the molecular formula C17H14ClFN2O3 and a molecular weight of 348.76 g/mol. Its IUPAC name is ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate
PubChem CID54262925
Molecular FormulaC17H14ClFN2O3
Molecular Weight348.76 g/mol
Exact Mass348.07
IUPAC Nameethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1)C(=O)c1cccnc1Cl
InChIInChI=1S/C17H14ClFN2O3/c1-2-24-17(23)14(10-21-12-7-5-11(19)6-8-12)15(22)13-4-3-9-20-16(13)18/h3-10,14H,2H2,1H3/b21-10+
InChIKeyRETQHBKJIJSPBF-UFFVCSGVSA-N
XLogP3.64
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.76
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate (CID 54262925) is ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate is CCOC(=O)C(/C=N/c1ccc(F)cc1)C(=O)c1cccnc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate?
The InChIKey is RETQHBKJIJSPBF-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H14ClFN2O3/c1-2-24-17(23)14(10-21-12-7-5-11(19)6-8-12)15(22)13-4-3-9-20-16(13)18/h3-10,14H,2H2,1H3/b21-10+.
What are the key properties of ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate?
ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate has a molecular weight of 348.76 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate is sourced from PubChem (CID 54262925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).