5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C18H8Cl2F3N3O6 — CID 126083873

IUPAC5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)C(=O)N1
InChIInChI=1S/C18H8Cl2F3N3O6/c19-10-4-7(3-9-15(27)24-17(29)25-16(9)28)5-11(20)14(10)32-13-2-1-8(18(21,22)23)6-12(13)26(30)31/h1-6H,(H2,24,25,27,28,29)
InChIKeyFCGWMBVWZHNMQY-UHFFFAOYSA-N
MW490.18 g/mol
LogP4.46
Rot. Bonds4

About 5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126083873) has the molecular formula C18H8Cl2F3N3O6 and a molecular weight of 490.18 g/mol. Its IUPAC name is 5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126083873
Molecular FormulaC18H8Cl2F3N3O6
Molecular Weight490.18 g/mol
Exact Mass488.97
IUPAC Name5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)C(=O)N1
InChIInChI=1S/C18H8Cl2F3N3O6/c19-10-4-7(3-9-15(27)24-17(29)25-16(9)28)5-11(20)14(10)32-13-2-1-8(18(21,22)23)6-12(13)26(30)31/h1-6H,(H2,24,25,27,28,29)
InChIKeyFCGWMBVWZHNMQY-UHFFFAOYSA-N
XLogP4.46
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.18
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126098935
3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 4770149
(5E)-5-[[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126085119
(5E)-5-[[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126087725
(5E)-1-(4-bromophenyl)-5-[[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126087125
5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 2913922
(5E)-5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 126087797
5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126082813
5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126083575
[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 126123923
1-(4-chlorophenyl)-5-[[3-hydroxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91347971
5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126094926

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126083873) is 5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)C(=O)N1.
What is the InChIKey of 5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is FCGWMBVWZHNMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl2F3N3O6/c19-10-4-7(3-9-15(27)24-17(29)25-16(9)28)5-11(20)14(10)32-13-2-1-8(18(21,22)23)6-12(13)26(30)31/h1-6H,(H2,24,25,27,28,29).
What are the key properties of 5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 490.18 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126083873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).