(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

C22H15FN2O4 — CID 126021007

IUPAC(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(-c3cccc(F)c3)o2)C1=O
InChIInChI=1S/C22H15FN2O4/c1-13-5-2-3-8-18(13)25-21(27)17(20(26)24-22(25)28)12-16-9-10-19(29-16)14-6-4-7-15(23)11-14/h2-12H,1H3,(H,24,26,28)/b17-12+
InChIKeyPOIZAFHCAWPEPO-SFQUDFHCSA-N
MW390.37 g/mol
LogP4.06
Rot. Bonds3

About (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126021007) has the molecular formula C22H15FN2O4 and a molecular weight of 390.37 g/mol. Its IUPAC name is (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126021007
Molecular FormulaC22H15FN2O4
Molecular Weight390.37 g/mol
Exact Mass390.10
IUPAC Name(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(-c3cccc(F)c3)o2)C1=O
InChIInChI=1S/C22H15FN2O4/c1-13-5-2-3-8-18(13)25-21(27)17(20(26)24-22(25)28)12-16-9-10-19(29-16)14-6-4-7-15(23)11-14/h2-12H,1H3,(H,24,26,28)/b17-12+
InChIKeyPOIZAFHCAWPEPO-SFQUDFHCSA-N
XLogP4.06
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.06
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-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126228668
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126017539
(5E)-1-(2,3-dimethylphenyl)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126020946
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333845
5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126025909
1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1341344
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255726
(5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126248889
1-(3-chloro-4-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3750689
ethyl 2-[5-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 1340866
1-(3-chloro-4-methylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1290246
4-[5-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 126228160

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 126021007) is (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(-c3cccc(F)c3)o2)C1=O.
What is the InChIKey of (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is POIZAFHCAWPEPO-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H15FN2O4/c1-13-5-2-3-8-18(13)25-21(27)17(20(26)24-22(25)28)12-16-9-10-19(29-16)14-6-4-7-15(23)11-14/h2-12H,1H3,(H,24,26,28)/b17-12+.
What are the key properties of (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 390.37 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126021007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).