1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate

C13H13F3O4 — CID 174398828

IUPAC1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C13H13F3O4/c1-3-7(12(17)19-4-2)13(18)20-9-6-5-8(14)10(15)11(9)16/h5-7H,3-4H2,1-2H3
InChIKeyJRBRGZBCGVITEY-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.60
Rot. Bonds5

About 1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate

1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate (PubChem CID 174398828) has the molecular formula C13H13F3O4 and a molecular weight of 290.24 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate
PubChem CID174398828
Molecular FormulaC13H13F3O4
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Name1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C13H13F3O4/c1-3-7(12(17)19-4-2)13(18)20-9-6-5-8(14)10(15)11(9)16/h5-7H,3-4H2,1-2H3
InChIKeyJRBRGZBCGVITEY-UHFFFAOYSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4-trifluorophenyl) 2-ethylbutanoate
CID 91695638
1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate
CID 170923141
(2,3,4-trifluorophenyl) 2-hydroxypropanoate
CID 117051257
(2,3,4-trifluorophenyl) 2-hydroxyacetate
CID 117051260
1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate
CID 66887203
(2,3,4-trifluorophenyl) 3-oxobutanoate
CID 150304039
ethyl 2-(2,3,4-trifluorophenyl)propanoate
CID 117047580
1-O-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate
CID 91695711
ethyl 3-methyl-2-(2,3,4-trifluorophenyl)butanoate
CID 62963748
ethyl 2-amino-3-(2,3-difluoro-6-methoxyphenyl)propanoate
CID 170885225
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
1-O-(2-chloro-4,5-difluorobenzoyl) 3-O-ethyl 2-ethylpropanedioate
CID 57090902

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate (CID 174398828) is 1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate is CCOC(=O)C(CC)C(=O)Oc1ccc(F)c(F)c1F.
What is the InChIKey of 1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate?
The InChIKey is JRBRGZBCGVITEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4/c1-3-7(12(17)19-4-2)13(18)20-9-6-5-8(14)10(15)11(9)16/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate?
1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate has a molecular weight of 290.24 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate is sourced from PubChem (CID 174398828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).