ethyl 3-(2-chloro-5-fluoro-6-propan-2-yl-3-pyridinyl)-3-oxopropanoate

C13H15ClFNO3 — CID 58333543

IUPACethyl 3-(2-chloro-5-fluoro-6-propan-2-yl-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(C(C)C)nc1Cl
InChIInChI=1S/C13H15ClFNO3/c1-4-19-11(18)6-10(17)8-5-9(15)12(7(2)3)16-13(8)14/h5,7H,4,6H2,1-3H3
InChIKeySZJDRDSKDQKOAV-UHFFFAOYSA-N
MW287.72 g/mol
LogP3.13
Rot. Bonds5

About ethyl 3-(2-chloro-5-fluoro-6-propan-2-yl-3-pyridinyl)-3-oxopropanoate

ethyl 3-(2-chloro-5-fluoro-6-propan-2-yl-3-pyridinyl)-3-oxopropanoate (PubChem CID 58333543) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is ethyl 3-(2-chloro-5-fluoro-6-propan-2-yl-3-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-5-fluoro-6-propan-2-yl-3-pyridinyl)-3-oxopropanoate
PubChem CID58333543
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Nameethyl 3-(2-chloro-5-fluoro-6-propan-2-yl-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(C(C)C)nc1Cl
InChIInChI=1S/C13H15ClFNO3/c1-4-19-11(18)6-10(17)8-5-9(15)12(7(2)3)16-13(8)14/h5,7H,4,6H2,1-3H3
InChIKeySZJDRDSKDQKOAV-UHFFFAOYSA-N
XLogP3.13
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(2-chloro-5-fluoro-6-propan-2-yl-3-pyridinyl)-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-5-fluoro-6-propan-2-yl-3-pyridinyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-chloro-5-fluoro-6-propan-2-yl-3-pyridinyl)-3-oxopropanoate (CID 58333543) is ethyl 3-(2-chloro-5-fluoro-6-propan-2-yl-3-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-chloro-5-fluoro-6-propan-2-yl-3-pyridinyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-chloro-5-fluoro-6-propan-2-yl-3-pyridinyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cc(F)c(C(C)C)nc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-5-fluoro-6-propan-2-yl-3-pyridinyl)-3-oxopropanoate?
The InChIKey is SZJDRDSKDQKOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-4-19-11(18)6-10(17)8-5-9(15)12(7(2)3)16-13(8)14/h5,7H,4,6H2,1-3H3.
What are the key properties of ethyl 3-(2-chloro-5-fluoro-6-propan-2-yl-3-pyridinyl)-3-oxopropanoate?
ethyl 3-(2-chloro-5-fluoro-6-propan-2-yl-3-pyridinyl)-3-oxopropanoate has a molecular weight of 287.72 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-5-fluoro-6-propan-2-yl-3-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 58333543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).