(5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione

C20H16Cl2N2O4 — CID 126047889

IUPAC(5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C20H16Cl2N2O4/c1-10-4-5-14(6-11(10)2)24-19(26)15(18(25)23-20(24)27)8-12-7-13(21)9-16(22)17(12)28-3/h4-9H,1-3H3,(H,23,25,27)/b15-8+
InChIKeyJLXSLRUKCYTUDB-OVCLIPMQSA-N
MW419.26 g/mol
LogP4.29
Rot. Bonds3

About (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126047889) has the molecular formula C20H16Cl2N2O4 and a molecular weight of 419.26 g/mol. Its IUPAC name is (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126047889
Molecular FormulaC20H16Cl2N2O4
Molecular Weight419.26 g/mol
Exact Mass418.05
IUPAC Name(5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C20H16Cl2N2O4/c1-10-4-5-14(6-11(10)2)24-19(26)15(18(25)23-20(24)27)8-12-7-13(21)9-16(22)17(12)28-3/h4-9H,1-3H3,(H,23,25,27)/b15-8+
InChIKeyJLXSLRUKCYTUDB-OVCLIPMQSA-N
XLogP4.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 54.29
H-Bond Donors ≤ 51
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

(5E)-1-(3-chloro-4-methylphenyl)-5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126052242
[2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126077806
5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3992734
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362084
(5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126056118
1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4210125
(5E)-5-[(2-bromophenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2276090
(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 6538527
(5Z)-1-(4-methylphenyl)-5-[(2,3,5-trichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 94845401
(5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126050088
1-(4-chlorophenyl)-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1419974
(5E)-1-(5-chloro-2-methylphenyl)-5-[(3,5-dichloro-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126066784

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione (CID 126047889) is (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione is COc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JLXSLRUKCYTUDB-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4/c1-10-4-5-14(6-11(10)2)24-19(26)15(18(25)23-20(24)27)8-12-7-13(21)9-16(22)17(12)28-3/h4-9H,1-3H3,(H,23,25,27)/b15-8+.
What are the key properties of (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 419.26 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126047889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).