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

C18H11Cl3N2O3 — CID 94845401

IUPAC(5Z)-1-(4-methylphenyl)-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3Cl)C2=O)cc1
InChIInChI=1S/C18H11Cl3N2O3/c1-9-2-4-12(5-3-9)23-17(25)13(16(24)22-18(23)26)7-10-6-11(19)8-14(20)15(10)21/h2-8H,1H3,(H,22,24,26)/b13-7-
InChIKeyVRWSKXHSLSFZFN-QPEQYQDCSA-N
MW409.66 g/mol
LogP4.62
Rot. Bonds2

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

(5Z)-1-(4-methylphenyl)-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 94845401) has the molecular formula C18H11Cl3N2O3 and a molecular weight of 409.66 g/mol. Its IUPAC name is (5Z)-1-(4-methylphenyl)-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(4-methylphenyl)-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID94845401
Molecular FormulaC18H11Cl3N2O3
Molecular Weight409.66 g/mol
Exact Mass407.98
IUPAC Name(5Z)-1-(4-methylphenyl)-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3Cl)C2=O)cc1
InChIInChI=1S/C18H11Cl3N2O3/c1-9-2-4-12(5-3-9)23-17(25)13(16(24)22-18(23)26)7-10-6-11(19)8-14(20)15(10)21/h2-8H,1H3,(H,22,24,26)/b13-7-
InChIKeyVRWSKXHSLSFZFN-QPEQYQDCSA-N
XLogP4.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.66
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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

5-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6795070
1-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1237685
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-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 126047889
(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6538532
(5E)-5-[(5-chloro-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96885241
1-(4-chlorophenyl)-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4524472
(5E)-1-(4-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6148901
(5E)-1-(3-chloro-4-methylphenyl)-5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126052242
5-[(5-bromo-2,4-dihydroxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6737633
ethyl 2-[2,6-dichloro-4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2879219
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 (5Z)-1-(4-methylphenyl)-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(4-methylphenyl)-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 94845401) is (5Z)-1-(4-methylphenyl)-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(4-methylphenyl)-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(4-methylphenyl)-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3Cl)C2=O)cc1.
What is the InChIKey of (5Z)-1-(4-methylphenyl)-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is VRWSKXHSLSFZFN-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H11Cl3N2O3/c1-9-2-4-12(5-3-9)23-17(25)13(16(24)22-18(23)26)7-10-6-11(19)8-14(20)15(10)21/h2-8H,1H3,(H,22,24,26)/b13-7-.
What are the key properties of (5Z)-1-(4-methylphenyl)-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(4-methylphenyl)-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 409.66 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-methylphenyl)-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 94845401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).