1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)

C28H32N4O8 — CID 139042175

IUPAC1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)
SMILESC1COCCO1.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/2C12H12N2O3.C4H8O2/c2*1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;1-2-6-4-3-5-1/h2*3-7H,2H2,1H3,(H2,13,14,15,16,17);1-4H2
InChIKeyGUMADVIZEVLKFP-UHFFFAOYSA-N
MW552.58 g/mol
LogP1.43
Rot. Bonds4

About 1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)

1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione) (PubChem CID 139042175) has the molecular formula C28H32N4O8 and a molecular weight of 552.58 g/mol. Its IUPAC name is 1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione).

Molecular Properties

Compound Name1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)
PubChem CID139042175
Molecular FormulaC28H32N4O8
Molecular Weight552.58 g/mol
Exact Mass552.22
IUPAC Name1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)
SMILESC1COCCO1.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/2C12H12N2O3.C4H8O2/c2*1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;1-2-6-4-3-5-1/h2*3-7H,2H2,1H3,(H2,13,14,15,16,17);1-4H2
InChIKeyGUMADVIZEVLKFP-UHFFFAOYSA-N
XLogP1.43
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(1,4-dioxane);tetrakis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)
CID 139042176
5-ethyl-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033297
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;1-methylimidazole
CID 67286022
5-(hydroxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 11075334
(5S)-5-ethyl-1-(morpholin-4-ylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 745593
benzene;(2S)-1-cyclohexyl-N-methylpropan-2-amine;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 174876290
5-ethyl-5-(2-phenylphenyl)-1,3-diazinane-2,4,6-trione
CID 3026932
magnesium bis(5-ethyl-2,6-dioxo-5-phenylpyrimidin-4-olate)
CID 56842055
5-ethyl-5-phenyl-1,3-diazinane-4,6-dione;2-hydroxyethanesulfonic acid
CID 6452204
(5S)-5-ethyl-1-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 38988304
3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid
CID 67864262
5-(3,4-dinitrophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione
CID 71372442

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)?
The IUPAC name of 1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione) (CID 139042175) is 1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione).
What is the SMILES notation for 1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)?
The canonical SMILES for 1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione) is C1COCCO1.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of 1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)?
The InChIKey is GUMADVIZEVLKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12N2O3.C4H8O2/c2*1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;1-2-6-4-3-5-1/h2*3-7H,2H2,1H3,(H2,13,14,15,16,17);1-4H2.
What are the key properties of 1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione)?
1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione) has a molecular weight of 552.58 g/mol, XLogP of 1.43, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;bis(5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione) is sourced from PubChem (CID 139042175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).