5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

C18H13ClN2O4 — CID 6795070

IUPAC5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)ccc3O)C2=O)cc1
InChIInChI=1S/C18H13ClN2O4/c1-10-2-5-13(6-3-10)21-17(24)14(16(23)20-18(21)25)9-11-8-12(19)4-7-15(11)22/h2-9,22H,1H3,(H,20,23,25)
InChIKeyNIDVNKUYNQFOFK-UHFFFAOYSA-N
MW356.77 g/mol
LogP3.02
Rot. Bonds2

About 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6795070) has the molecular formula C18H13ClN2O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID6795070
Molecular FormulaC18H13ClN2O4
Molecular Weight356.77 g/mol
Exact Mass356.06
IUPAC Name5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)ccc3O)C2=O)cc1
InChIInChI=1S/C18H13ClN2O4/c1-10-2-5-13(6-3-10)21-17(24)14(16(23)20-18(21)25)9-11-8-12(19)4-7-15(11)22/h2-9,22H,1H3,(H,20,23,25)
InChIKeyNIDVNKUYNQFOFK-UHFFFAOYSA-N
XLogP3.02
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5Z)-1-(4-methylphenyl)-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 94845401
5-[(5-bromo-2,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6737633
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5337006
1-(4-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3121478
(5E)-5-[(5-chloro-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96885241
1-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1237685
1-(4-chlorophenyl)-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4524472
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5336168
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5347588
(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6538532
5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6842816
1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4210125

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 6795070) is 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)ccc3O)C2=O)cc1.
What is the InChIKey of 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is NIDVNKUYNQFOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4/c1-10-2-5-13(6-3-10)21-17(24)14(16(23)20-18(21)25)9-11-8-12(19)4-7-15(11)22/h2-9,22H,1H3,(H,20,23,25).
What are the key properties of 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 356.77 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6795070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).