(5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione

C21H19FN2O3 — CID 6077984

IUPAC(5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C21H19FN2O3/c1-21(2,3)14-9-7-13(8-10-14)11-17-18(25)23-20(27)24(19(17)26)16-6-4-5-15(22)12-16/h4-12H,1-3H3,(H,23,25,27)/b17-11+
InChIKeyAHJUOXATJYIYBJ-GZTJUZNOSA-N
MW366.39 g/mol
LogP3.79
Rot. Bonds2

About (5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6077984) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is (5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID6077984
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name(5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C21H19FN2O3/c1-21(2,3)14-9-7-13(8-10-14)11-17-18(25)23-20(27)24(19(17)26)16-6-4-5-15(22)12-16/h4-12H,1-3H3,(H,23,25,27)/b17-11+
InChIKeyAHJUOXATJYIYBJ-GZTJUZNOSA-N
XLogP3.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(5Z)-5-[(4-fluorophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2248487
5-[(4-fluorophenyl)methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 873287
(5Z)-5-[(4-hydroxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 5498118
(5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99887377
1-(3-bromophenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2879994
(5E)-5-[[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124648981
(5E)-1-(4-ethoxyphenyl)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2294889
5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3972854
(5Z)-1-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1347787
(5Z)-5-[(4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5400335
(5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 21212677
5-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 3838001

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 6077984) is (5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione is CC(C)(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1.
What is the InChIKey of (5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is AHJUOXATJYIYBJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-21(2,3)14-9-7-13(8-10-14)11-17-18(25)23-20(27)24(19(17)26)16-6-4-5-15(22)12-16/h4-12H,1-3H3,(H,23,25,27)/b17-11+.
What are the key properties of (5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 366.39 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6077984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).