ethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate

C13H11F3O4 — CID 13370511

IUPACethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)C(=O)CC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3O4/c1-2-20-12(19)11(18)7-10(17)8-4-3-5-9(6-8)13(14,15)16/h3-6H,2,7H2,1H3
InChIKeySMRXWQFVAQRZKU-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.41
Rot. Bonds5

About ethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate

ethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate (PubChem CID 13370511) has the molecular formula C13H11F3O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is ethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate
PubChem CID13370511
Molecular FormulaC13H11F3O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Nameethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)C(=O)CC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3O4/c1-2-20-12(19)11(18)7-10(17)8-4-3-5-9(6-8)13(14,15)16/h3-6H,2,7H2,1H3
InChIKeySMRXWQFVAQRZKU-UHFFFAOYSA-N
XLogP2.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of ethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate (CID 13370511) is ethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for ethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for ethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate is CCOC(=O)C(=O)CC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate?
The InChIKey is SMRXWQFVAQRZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4/c1-2-20-12(19)11(18)7-10(17)8-4-3-5-9(6-8)13(14,15)16/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate?
ethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate has a molecular weight of 288.22 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxo-4-[3-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 13370511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).