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

C18H23NO5 — CID 2103225

IUPAC[4-oxo-4-(2,4,6-trimethylanilino)butyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1cc(C)c(NC(=O)CCCOC(=O)C2=COCCO2)c(C)c1
InChIInChI=1S/C18H23NO5/c1-12-9-13(2)17(14(3)10-12)19-16(20)5-4-6-24-18(21)15-11-22-7-8-23-15/h9-11H,4-8H2,1-3H3,(H,19,20)
InChIKeyIYQVOIOELFWZRX-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.76
Rot. Bonds6

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

[4-oxo-4-(2,4,6-trimethylanilino)butyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2103225) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is [4-oxo-4-(2,4,6-trimethylanilino)butyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[4-oxo-4-(2,4,6-trimethylanilino)butyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2103225
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name[4-oxo-4-(2,4,6-trimethylanilino)butyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1cc(C)c(NC(=O)CCCOC(=O)C2=COCCO2)c(C)c1
InChIInChI=1S/C18H23NO5/c1-12-9-13(2)17(14(3)10-12)19-16(20)5-4-6-24-18(21)15-11-22-7-8-23-15/h9-11H,4-8H2,1-3H3,(H,19,20)
InChIKeyIYQVOIOELFWZRX-UHFFFAOYSA-N
XLogP2.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [4-oxo-4-(2,4,6-trimethylanilino)butyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [4-oxo-4-(2,4,6-trimethylanilino)butyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2103225) is [4-oxo-4-(2,4,6-trimethylanilino)butyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [4-oxo-4-(2,4,6-trimethylanilino)butyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [4-oxo-4-(2,4,6-trimethylanilino)butyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is Cc1cc(C)c(NC(=O)CCCOC(=O)C2=COCCO2)c(C)c1.
What is the InChIKey of [4-oxo-4-(2,4,6-trimethylanilino)butyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is IYQVOIOELFWZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-12-9-13(2)17(14(3)10-12)19-16(20)5-4-6-24-18(21)15-11-22-7-8-23-15/h9-11H,4-8H2,1-3H3,(H,19,20).
What are the key properties of [4-oxo-4-(2,4,6-trimethylanilino)butyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[4-oxo-4-(2,4,6-trimethylanilino)butyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-4-(2,4,6-trimethylanilino)butyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2103225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).