(5E)-1-methyl-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C17H11F3N2O5 — CID 5293810

IUPAC(5E)-1-methyl-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)C1=O
InChIInChI=1S/C17H11F3N2O5/c1-22-15(24)12(14(23)21-16(22)25)8-11-6-7-13(26-11)9-2-4-10(5-3-9)27-17(18,19)20/h2-8H,1H3,(H,21,23,25)/b12-8+
InChIKeyITGIYCBGSLZBDP-XYOKQWHBSA-N
MW380.28 g/mol
LogP2.94
Rot. Bonds3

About (5E)-1-methyl-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-methyl-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5293810) has the molecular formula C17H11F3N2O5 and a molecular weight of 380.28 g/mol. Its IUPAC name is (5E)-1-methyl-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-methyl-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID5293810
Molecular FormulaC17H11F3N2O5
Molecular Weight380.28 g/mol
Exact Mass380.06
IUPAC Name(5E)-1-methyl-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)C1=O
InChIInChI=1S/C17H11F3N2O5/c1-22-15(24)12(14(23)21-16(22)25)8-11-6-7-13(26-11)9-2-4-10(5-3-9)27-17(18,19)20/h2-8H,1H3,(H,21,23,25)/b12-8+
InChIKeyITGIYCBGSLZBDP-XYOKQWHBSA-N
XLogP2.94
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1270258
1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3592544
1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1341344
methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 96885762
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333845
3-(4-chlorophenyl)-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 5059300
ethyl 4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3121498
(5E)-3-methyl-5-[(5-phenylfuran-2-yl)methylidene]imidazolidine-2,4-dione
CID 126199485
methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1209303
1-(3-ethoxyphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1348866
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126024079
2-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2291691

Frequently Asked Questions

What is the IUPAC name of (5E)-1-methyl-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-methyl-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 5293810) is (5E)-1-methyl-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-methyl-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-methyl-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is CN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)C1=O.
What is the InChIKey of (5E)-1-methyl-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ITGIYCBGSLZBDP-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H11F3N2O5/c1-22-15(24)12(14(23)21-16(22)25)8-11-6-7-13(26-11)9-2-4-10(5-3-9)27-17(18,19)20/h2-8H,1H3,(H,21,23,25)/b12-8+.
What are the key properties of (5E)-1-methyl-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-methyl-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 380.28 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-methyl-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5293810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).