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

C20H14F3N3O6 — CID 3982013

IUPAC1,3-dimethyl-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N(C)C1=O
InChIInChI=1S/C20H14F3N3O6/c1-24-17(27)13(18(28)25(2)19(24)29)9-11-5-3-4-6-15(11)32-16-8-7-12(20(21,22)23)10-14(16)26(30)31/h3-10H,1-2H3
InChIKeyRYPDEISJKOVDIJ-UHFFFAOYSA-N
MW449.34 g/mol
LogP3.84
Rot. Bonds4

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

1,3-dimethyl-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3982013) has the molecular formula C20H14F3N3O6 and a molecular weight of 449.34 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3982013
Molecular FormulaC20H14F3N3O6
Molecular Weight449.34 g/mol
Exact Mass449.08
IUPAC Name1,3-dimethyl-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N(C)C1=O
InChIInChI=1S/C20H14F3N3O6/c1-24-17(27)13(18(28)25(2)19(24)29)9-11-5-3-4-6-15(11)32-16-8-7-12(20(21,22)23)10-14(16)26(30)31/h3-10H,1-2H3
InChIKeyRYPDEISJKOVDIJ-UHFFFAOYSA-N
XLogP3.84
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
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

5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126088650
(5Z)-3-(3-fluorophenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126333594
(5E)-1-(5-chloro-2-methylphenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126097103
(5E)-1-(3-chloro-4-methylphenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126099540
(5Z)-3-(3-chlorophenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348064
(5E)-3-[(2-nitrophenyl)methyl]-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667224
ethyl 2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124640902
5-[[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126094926
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19667598
2-chloro-4-methyl-N-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126156057
[(2S)-butan-2-yl] 2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205845
(Z)-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-phenylprop-2-enenitrile
CID 126097917

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3982013) is 1,3-dimethyl-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is RYPDEISJKOVDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O6/c1-24-17(27)13(18(28)25(2)19(24)29)9-11-5-3-4-6-15(11)32-16-8-7-12(20(21,22)23)10-14(16)26(30)31/h3-10H,1-2H3.
What are the key properties of 1,3-dimethyl-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 449.34 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3982013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).