ethyl 4-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxobutanoate

C11H10Cl2FNO3 — CID 34174602

IUPACethyl 4-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cc1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C11H10Cl2FNO3/c1-2-18-9(17)5-7(16)3-6-4-8(14)11(13)15-10(6)12/h4H,2-3,5H2,1H3
InChIKeySFFZLFMUCWZCOB-UHFFFAOYSA-N
MW294.11 g/mol
LogP2.59
Rot. Bonds5

About ethyl 4-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxobutanoate

ethyl 4-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxobutanoate (PubChem CID 34174602) has the molecular formula C11H10Cl2FNO3 and a molecular weight of 294.11 g/mol. Its IUPAC name is ethyl 4-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxobutanoate
PubChem CID34174602
Molecular FormulaC11H10Cl2FNO3
Molecular Weight294.11 g/mol
Exact Mass293.00
IUPAC Nameethyl 4-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cc1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C11H10Cl2FNO3/c1-2-18-9(17)5-7(16)3-6-4-8(14)11(13)15-10(6)12/h4H,2-3,5H2,1H3
InChIKeySFFZLFMUCWZCOB-UHFFFAOYSA-N
XLogP2.59
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.11
LogP ≤ 52.59
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 4-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxobutanoate 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 4-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxobutanoate (CID 34174602) is ethyl 4-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxobutanoate is CCOC(=O)CC(=O)Cc1cc(F)c(Cl)nc1Cl.
What is the InChIKey of ethyl 4-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxobutanoate?
The InChIKey is SFFZLFMUCWZCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2FNO3/c1-2-18-9(17)5-7(16)3-6-4-8(14)11(13)15-10(6)12/h4H,2-3,5H2,1H3.
What are the key properties of ethyl 4-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxobutanoate?
ethyl 4-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxobutanoate has a molecular weight of 294.11 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxobutanoate is sourced from PubChem (CID 34174602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).