1,3-bis[2-(2,4-dichlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione

C20H16Cl4N2O3 — CID 52937670

IUPAC1,3-bis[2-(2,4-dichlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(CCc2ccc(Cl)cc2Cl)C(=O)N1CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16Cl4N2O3/c21-14-3-1-12(16(23)9-14)5-7-25-18(27)11-19(28)26(20(25)29)8-6-13-2-4-15(22)10-17(13)24/h1-4,9-10H,5-8,11H2
InChIKeyPYXXSKUWSQISKV-UHFFFAOYSA-N
MW474.17 g/mol
LogP5.27
Rot. Bonds6

About 1,3-bis[2-(2,4-dichlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione

1,3-bis[2-(2,4-dichlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 52937670) has the molecular formula C20H16Cl4N2O3 and a molecular weight of 474.17 g/mol. Its IUPAC name is 1,3-bis[2-(2,4-dichlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis[2-(2,4-dichlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
PubChem CID52937670
Molecular FormulaC20H16Cl4N2O3
Molecular Weight474.17 g/mol
Exact Mass471.99
IUPAC Name1,3-bis[2-(2,4-dichlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(CCc2ccc(Cl)cc2Cl)C(=O)N1CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16Cl4N2O3/c21-14-3-1-12(16(23)9-14)5-7-25-18(27)11-19(28)26(20(25)29)8-6-13-2-4-15(22)10-17(13)24/h1-4,9-10H,5-8,11H2
InChIKeyPYXXSKUWSQISKV-UHFFFAOYSA-N
XLogP5.27
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.17
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(2,4-dichlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-bis[2-(2,4-dichlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione (CID 52937670) is 1,3-bis[2-(2,4-dichlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis[2-(2,4-dichlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis[2-(2,4-dichlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(CCc2ccc(Cl)cc2Cl)C(=O)N1CCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1,3-bis[2-(2,4-dichlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is PYXXSKUWSQISKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl4N2O3/c21-14-3-1-12(16(23)9-14)5-7-25-18(27)11-19(28)26(20(25)29)8-6-13-2-4-15(22)10-17(13)24/h1-4,9-10H,5-8,11H2.
What are the key properties of 1,3-bis[2-(2,4-dichlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
1,3-bis[2-(2,4-dichlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 474.17 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(2,4-dichlorophenyl)ethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 52937670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).