5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C22H19ClN2O5 — CID 24882235

IUPAC5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C(CC(=O)c2ccccc2)C(=O)c2ccc(Cl)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C22H19ClN2O5/c1-24-20(28)18(21(29)25(2)22(24)30)16(12-17(26)13-6-4-3-5-7-13)19(27)14-8-10-15(23)11-9-14/h3-11,16,18H,12H2,1-2H3
InChIKeyVXXLVESLDHROFH-UHFFFAOYSA-N
MW426.86 g/mol
LogP3.08
Rot. Bonds6

About 5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 24882235) has the molecular formula C22H19ClN2O5 and a molecular weight of 426.86 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID24882235
Molecular FormulaC22H19ClN2O5
Molecular Weight426.86 g/mol
Exact Mass426.10
IUPAC Name5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C(CC(=O)c2ccccc2)C(=O)c2ccc(Cl)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C22H19ClN2O5/c1-24-20(28)18(21(29)25(2)22(24)30)16(12-17(26)13-6-4-3-5-7-13)19(27)14-8-10-15(23)11-9-14/h3-11,16,18H,12H2,1-2H3
InChIKeyVXXLVESLDHROFH-UHFFFAOYSA-N
XLogP3.08
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 24882235) is 5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(C(CC(=O)c2ccccc2)C(=O)c2ccc(Cl)cc2)C(=O)N(C)C1=O.
What is the InChIKey of 5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is VXXLVESLDHROFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5/c1-24-20(28)18(21(29)25(2)22(24)30)16(12-17(26)13-6-4-3-5-7-13)19(27)14-8-10-15(23)11-9-14/h3-11,16,18H,12H2,1-2H3.
What are the key properties of 5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 426.86 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 24882235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).