[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C17H18F3NO7 — CID 2645094

IUPAC[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C17H18F3NO7/c1-24-4-6-26-13-3-2-11(17(18,19)20)8-12(13)21-15(22)10-28-16(23)14-9-25-5-7-27-14/h2-3,8-9H,4-7,10H2,1H3,(H,21,22)
InChIKeyAUKCFXVSXVVWAX-UHFFFAOYSA-N
MW405.33 g/mol
LogP2.10
Rot. Bonds8

About [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2645094) has the molecular formula C17H18F3NO7 and a molecular weight of 405.33 g/mol. Its IUPAC name is [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2645094
Molecular FormulaC17H18F3NO7
Molecular Weight405.33 g/mol
Exact Mass405.10
IUPAC Name[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C17H18F3NO7/c1-24-4-6-26-13-3-2-11(17(18,19)20)8-12(13)21-15(22)10-28-16(23)14-9-25-5-7-27-14/h2-3,8-9H,4-7,10H2,1H3,(H,21,22)
InChIKeyAUKCFXVSXVVWAX-UHFFFAOYSA-N
XLogP2.10
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2645094) is [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)C1=COCCO1.
What is the InChIKey of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is AUKCFXVSXVVWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO7/c1-24-4-6-26-13-3-2-11(17(18,19)20)8-12(13)21-15(22)10-28-16(23)14-9-25-5-7-27-14/h2-3,8-9H,4-7,10H2,1H3,(H,21,22).
What are the key properties of [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 405.33 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2645094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).