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

C21H17Cl3N2O4 — CID 126066784

IUPAC(5E)-1-(5-chloro-2-methylphenyl)-5-[(3,5-dichloro-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cc(Cl)ccc2C)C1=O
InChIInChI=1S/C21H17Cl3N2O4/c1-3-6-30-18-12(7-14(23)9-16(18)24)8-15-19(27)25-21(29)26(20(15)28)17-10-13(22)5-4-11(17)2/h4-5,7-10H,3,6H2,1-2H3,(H,25,27,29)/b15-8+
InChIKeyZNFGLAFAQNENOR-OVCLIPMQSA-N
MW467.74 g/mol
LogP5.41
Rot. Bonds5

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

(5E)-1-(5-chloro-2-methylphenyl)-5-[(3,5-dichloro-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126066784) has the molecular formula C21H17Cl3N2O4 and a molecular weight of 467.74 g/mol. Its IUPAC name is (5E)-1-(5-chloro-2-methylphenyl)-5-[(3,5-dichloro-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(5-chloro-2-methylphenyl)-5-[(3,5-dichloro-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126066784
Molecular FormulaC21H17Cl3N2O4
Molecular Weight467.74 g/mol
Exact Mass466.03
IUPAC Name(5E)-1-(5-chloro-2-methylphenyl)-5-[(3,5-dichloro-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cc(Cl)ccc2C)C1=O
InChIInChI=1S/C21H17Cl3N2O4/c1-3-6-30-18-12(7-14(23)9-16(18)24)8-15-19(27)25-21(29)26(20(15)28)17-10-13(22)5-4-11(17)2/h4-5,7-10H,3,6H2,1-2H3,(H,25,27,29)/b15-8+
InChIKeyZNFGLAFAQNENOR-OVCLIPMQSA-N
XLogP5.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 55.41
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

[2,4-dichloro-6-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126071631
2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126076200
(5E)-1-(3-chloro-4-methylphenyl)-5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126052242
(5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126063874
2-[4-chloro-2-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2179226
2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126230006
(5E)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 126047889
(5E)-1-(4-chlorophenyl)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126052228
5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3992734
(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126055531
(5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126060353
(5Z)-1-(3,4-dichlorophenyl)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2179048

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(5-chloro-2-methylphenyl)-5-[(3,5-dichloro-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(5-chloro-2-methylphenyl)-5-[(3,5-dichloro-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126066784) is (5E)-1-(5-chloro-2-methylphenyl)-5-[(3,5-dichloro-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(5-chloro-2-methylphenyl)-5-[(3,5-dichloro-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(5-chloro-2-methylphenyl)-5-[(3,5-dichloro-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is CCCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cc(Cl)ccc2C)C1=O.
What is the InChIKey of (5E)-1-(5-chloro-2-methylphenyl)-5-[(3,5-dichloro-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ZNFGLAFAQNENOR-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H17Cl3N2O4/c1-3-6-30-18-12(7-14(23)9-16(18)24)8-15-19(27)25-21(29)26(20(15)28)17-10-13(22)5-4-11(17)2/h4-5,7-10H,3,6H2,1-2H3,(H,25,27,29)/b15-8+.
What are the key properties of (5E)-1-(5-chloro-2-methylphenyl)-5-[(3,5-dichloro-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(5-chloro-2-methylphenyl)-5-[(3,5-dichloro-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 467.74 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(5-chloro-2-methylphenyl)-5-[(3,5-dichloro-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126066784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).