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

C21H12ClFN2O4 — CID 3592544

IUPAC1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C21H12ClFN2O4/c22-13-3-7-15(8-4-13)25-20(27)17(19(26)24-21(25)28)11-16-9-10-18(29-16)12-1-5-14(23)6-2-12/h1-11H,(H,24,26,28)
InChIKeyBVENCVKUWIWASK-UHFFFAOYSA-N
MW410.79 g/mol
LogP4.41
Rot. Bonds3

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

1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3592544) has the molecular formula C21H12ClFN2O4 and a molecular weight of 410.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3592544
Molecular FormulaC21H12ClFN2O4
Molecular Weight410.79 g/mol
Exact Mass410.05
IUPAC Name1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C21H12ClFN2O4/c22-13-3-7-15(8-4-13)25-20(27)17(19(26)24-21(25)28)11-16-9-10-18(29-16)12-1-5-14(23)6-2-12/h1-11H,(H,24,26,28)
InChIKeyBVENCVKUWIWASK-UHFFFAOYSA-N
XLogP4.41
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.79
LogP ≤ 54.41
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'}

Analyze 1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1114711
1-(3-chloro-4-methylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1290246
1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1341344
5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3588939
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2208474
(5E)-5-[[5-(4-bromo-3-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532572
4-[5-[(Z)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1362314
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126017539
1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109592
2-[5-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 2263787
1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353327
4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile
CID 6517121

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3592544) is 1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(-c2ccc(F)cc2)o1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is BVENCVKUWIWASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN2O4/c22-13-3-7-15(8-4-13)25-20(27)17(19(26)24-21(25)28)11-16-9-10-18(29-16)12-1-5-14(23)6-2-12/h1-11H,(H,24,26,28).
What are the key properties of 1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 410.79 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3592544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).