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

C23H17FN2O4 — CID 1341344

IUPAC1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(F)cc4)o3)C2=O)cc1C
InChIInChI=1S/C23H17FN2O4/c1-13-3-8-17(11-14(13)2)26-22(28)19(21(27)25-23(26)29)12-18-9-10-20(30-18)15-4-6-16(24)7-5-15/h3-12H,1-2H3,(H,25,27,29)
InChIKeyILUJHEGUJATCLW-UHFFFAOYSA-N
MW404.40 g/mol
LogP4.37
Rot. Bonds3

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

1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1341344) has the molecular formula C23H17FN2O4 and a molecular weight of 404.40 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1341344
Molecular FormulaC23H17FN2O4
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC Name1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(F)cc4)o3)C2=O)cc1C
InChIInChI=1S/C23H17FN2O4/c1-13-3-8-17(11-14(13)2)26-22(28)19(21(27)25-23(26)29)12-18-9-10-20(30-18)15-4-6-16(24)7-5-15/h3-12H,1-2H3,(H,25,27,29)
InChIKeyILUJHEGUJATCLW-UHFFFAOYSA-N
XLogP4.37
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.37
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

1-(3-chloro-4-methylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1290246
1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3592544
1-(3-chloro-4-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3750689
2-[5-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 99902074
1-(3,4-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1344172
1-(3,4-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1338067
methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 1395472
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2208474
5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1018164
1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109592
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126017539
1-(3,4-dimethylphenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1276122

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1341344) is 1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(F)cc4)o3)C2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ILUJHEGUJATCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4/c1-13-3-8-17(11-14(13)2)26-22(28)19(21(27)25-23(26)29)12-18-9-10-20(30-18)15-4-6-16(24)7-5-15/h3-12H,1-2H3,(H,25,27,29).
What are the key properties of 1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 404.40 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1341344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).