ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxobutanoate

C12H13ClFNO3 — CID 165147894

IUPACethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccnc(Cl)c1F)C(C)=O
InChIInChI=1S/C12H13ClFNO3/c1-3-18-12(17)9(7(2)16)6-8-4-5-15-11(13)10(8)14/h4-5,9H,3,6H2,1-2H3
InChIKeyCCTWGEVULOWMEJ-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.18
Rot. Bonds5

About ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxobutanoate

ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxobutanoate (PubChem CID 165147894) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxobutanoate
PubChem CID165147894
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Nameethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccnc(Cl)c1F)C(C)=O
InChIInChI=1S/C12H13ClFNO3/c1-3-18-12(17)9(7(2)16)6-8-4-5-15-11(13)10(8)14/h4-5,9H,3,6H2,1-2H3
InChIKeyCCTWGEVULOWMEJ-UHFFFAOYSA-N
XLogP2.18
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.18
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 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-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 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxobutanoate (CID 165147894) is ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxobutanoate is CCOC(=O)C(Cc1ccnc(Cl)c1F)C(C)=O.
What is the InChIKey of ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxobutanoate?
The InChIKey is CCTWGEVULOWMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-3-18-12(17)9(7(2)16)6-8-4-5-15-11(13)10(8)14/h4-5,9H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxobutanoate?
ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxobutanoate has a molecular weight of 273.69 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 165147894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).