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

C13H15ClFNO3 — CID 178170884

IUPACethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate
SMILESCCOC(=O)C(Cc1ccnc(Cl)c1F)C(=O)CC
InChIInChI=1S/C13H15ClFNO3/c1-3-10(17)9(13(18)19-4-2)7-8-5-6-16-12(14)11(8)15/h5-6,9H,3-4,7H2,1-2H3
InChIKeySIWHWWIORFXLPR-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.58
Rot. Bonds6

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

ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate (PubChem CID 178170884) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate
PubChem CID178170884
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Nameethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate
SMILESCCOC(=O)C(Cc1ccnc(Cl)c1F)C(=O)CC
InChIInChI=1S/C13H15ClFNO3/c1-3-10(17)9(13(18)19-4-2)7-8-5-6-16-12(14)11(8)15/h5-6,9H,3-4,7H2,1-2H3
InChIKeySIWHWWIORFXLPR-UHFFFAOYSA-N
XLogP2.58
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.58
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate?
The IUPAC name of ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate (CID 178170884) is ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate.
What is the SMILES notation for ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate?
The canonical SMILES for ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate is CCOC(=O)C(Cc1ccnc(Cl)c1F)C(=O)CC.
What is the InChIKey of ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate?
The InChIKey is SIWHWWIORFXLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-3-10(17)9(13(18)19-4-2)7-8-5-6-16-12(14)11(8)15/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate?
ethyl 2-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-3-oxopentanoate has a molecular weight of 287.72 g/mol, XLogP of 2.58, 6 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-oxopentanoate is sourced from PubChem (CID 178170884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).