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

C22H19Cl3N2O4 — CID 126051833

IUPAC(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)c(OCC(C)C)c(Cl)c2)C1=O
InChIInChI=1S/C22H19Cl3N2O4/c1-11(2)10-31-19-16(24)8-13(9-17(19)25)7-14-20(28)26-22(30)27(21(14)29)18-6-4-5-15(23)12(18)3/h4-9,11H,10H2,1-3H3,(H,26,28,30)/b14-7+
InChIKeyGPFKATALMOUUTH-VGOFMYFVSA-N
MW481.76 g/mol
LogP5.66
Rot. Bonds5

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

(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126051833) has the molecular formula C22H19Cl3N2O4 and a molecular weight of 481.76 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126051833
Molecular FormulaC22H19Cl3N2O4
Molecular Weight481.76 g/mol
Exact Mass480.04
IUPAC Name(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)c(OCC(C)C)c(Cl)c2)C1=O
InChIInChI=1S/C22H19Cl3N2O4/c1-11(2)10-31-19-16(24)8-13(9-17(19)25)7-14-20(28)26-22(30)27(21(14)29)18-6-4-5-15(23)12(18)3/h4-9,11H,10H2,1-3H3,(H,26,28,30)/b14-7+
InChIKeyGPFKATALMOUUTH-VGOFMYFVSA-N
XLogP5.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.76
LogP ≤ 55.66
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-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126050351
(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126055986
(5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126050546
(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126050632
(5E)-1-(2-chlorophenyl)-5-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126050715
(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)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126249449
(5E)-1-(2-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126066804
2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 154574310
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1305030
5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126053554
2-[2-chloro-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126269923

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126051833) is (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)c(OCC(C)C)c(Cl)c2)C1=O.
What is the InChIKey of (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GPFKATALMOUUTH-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H19Cl3N2O4/c1-11(2)10-31-19-16(24)8-13(9-17(19)25)7-14-20(28)26-22(30)27(21(14)29)18-6-4-5-15(23)12(18)3/h4-9,11H,10H2,1-3H3,(H,26,28,30)/b14-7+.
What are the key properties of (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 481.76 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126051833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).