ethyl 4-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,4-dioxobutanoate

C12H9ClF3NO4 — CID 146279883

IUPACethyl 4-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1cnc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H9ClF3NO4/c1-2-21-11(20)9(19)4-8(18)6-5-17-10(13)3-7(6)12(14,15)16/h3,5H,2,4H2,1H3
InChIKeyAPFGMSKNQZGWQX-UHFFFAOYSA-N
MW323.65 g/mol
LogP2.46
Rot. Bonds5

About ethyl 4-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,4-dioxobutanoate

ethyl 4-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,4-dioxobutanoate (PubChem CID 146279883) has the molecular formula C12H9ClF3NO4 and a molecular weight of 323.65 g/mol. Its IUPAC name is ethyl 4-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,4-dioxobutanoate
PubChem CID146279883
Molecular FormulaC12H9ClF3NO4
Molecular Weight323.65 g/mol
Exact Mass323.02
IUPAC Nameethyl 4-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1cnc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H9ClF3NO4/c1-2-21-11(20)9(19)4-8(18)6-5-17-10(13)3-7(6)12(14,15)16/h3,5H,2,4H2,1H3
InChIKeyAPFGMSKNQZGWQX-UHFFFAOYSA-N
XLogP2.46
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.65
LogP ≤ 52.46
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': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,4-dioxobutanoate (CID 146279883) is ethyl 4-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1cnc(Cl)cc1C(F)(F)F.
What is the InChIKey of ethyl 4-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,4-dioxobutanoate?
The InChIKey is APFGMSKNQZGWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO4/c1-2-21-11(20)9(19)4-8(18)6-5-17-10(13)3-7(6)12(14,15)16/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 4-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,4-dioxobutanoate?
ethyl 4-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,4-dioxobutanoate has a molecular weight of 323.65 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]-2,4-dioxobutanoate is sourced from PubChem (CID 146279883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).