1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate

C13H13F3O4 — CID 139826733

IUPAC1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate
SMILESCCOC(=O)CC(=O)OCCc1ccc(F)c(F)c1F
InChIInChI=1S/C13H13F3O4/c1-2-19-10(17)7-11(18)20-6-5-8-3-4-9(14)13(16)12(8)15/h3-4H,2,5-7H2,1H3
InChIKeyDHAMOIWZYKKXKG-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.14
Rot. Bonds6

About 1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate

1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate (PubChem CID 139826733) has the molecular formula C13H13F3O4 and a molecular weight of 290.24 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate
PubChem CID139826733
Molecular FormulaC13H13F3O4
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Name1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate
SMILESCCOC(=O)CC(=O)OCCc1ccc(F)c(F)c1F
InChIInChI=1S/C13H13F3O4/c1-2-19-10(17)7-11(18)20-6-5-8-3-4-9(14)13(16)12(8)15/h3-4H,2,5-7H2,1H3
InChIKeyDHAMOIWZYKKXKG-UHFFFAOYSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate?
The IUPAC name of 1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate (CID 139826733) is 1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate is CCOC(=O)CC(=O)OCCc1ccc(F)c(F)c1F.
What is the InChIKey of 1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate?
The InChIKey is DHAMOIWZYKKXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4/c1-2-19-10(17)7-11(18)20-6-5-8-3-4-9(14)13(16)12(8)15/h3-4H,2,5-7H2,1H3.
What are the key properties of 1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate?
1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate has a molecular weight of 290.24 g/mol, XLogP of 2.14, 6 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-(2,3,4-trifluorophenyl)ethyl] propanedioate is sourced from PubChem (CID 139826733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).