[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C16H19NO5 — CID 2584125

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)C2=COCCO2)c(C)c1
InChIInChI=1S/C16H19NO5/c1-10-6-11(2)15(12(3)7-10)17-14(18)9-22-16(19)13-8-20-4-5-21-13/h6-8H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyKTMBTSOGDWPEND-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.98
Rot. Bonds4

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2584125) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2584125
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)C2=COCCO2)c(C)c1
InChIInChI=1S/C16H19NO5/c1-10-6-11(2)15(12(3)7-10)17-14(18)9-22-16(19)13-8-20-4-5-21-13/h6-8H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyKTMBTSOGDWPEND-UHFFFAOYSA-N
XLogP1.98
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2584125) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is Cc1cc(C)c(NC(=O)COC(=O)C2=COCCO2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is KTMBTSOGDWPEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-10-6-11(2)15(12(3)7-10)17-14(18)9-22-16(19)13-8-20-4-5-21-13/h6-8H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2584125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).