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

C27H17FN2O4 — CID 126025909

IUPAC5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1C(=Cc2ccc(-c3cccc(F)c3)o2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C27H17FN2O4/c28-19-9-7-8-18(16-19)24-15-14-22(34-24)17-23-25(31)29(20-10-3-1-4-11-20)27(33)30(26(23)32)21-12-5-2-6-13-21/h1-17H
InChIKeyIRMJTSYDZOLNNY-UHFFFAOYSA-N
MW452.44 g/mol
LogP5.67
Rot. Bonds4

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

5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126025909) has the molecular formula C27H17FN2O4 and a molecular weight of 452.44 g/mol. Its IUPAC name is 5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
PubChem CID126025909
Molecular FormulaC27H17FN2O4
Molecular Weight452.44 g/mol
Exact Mass452.12
IUPAC Name5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1C(=Cc2ccc(-c3cccc(F)c3)o2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C27H17FN2O4/c28-19-9-7-8-18(16-19)24-15-14-22(34-24)17-23-25(31)29(20-10-3-1-4-11-20)27(33)30(26(23)32)21-12-5-2-6-13-21/h1-17H
InChIKeyIRMJTSYDZOLNNY-UHFFFAOYSA-N
XLogP5.67
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 55.67
H-Bond Donors ≤ 50
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)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126017539
5-[(3-fluorophenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 19166951
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333845
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126021007
(5E)-3-(3-chlorophenyl)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 126094600
(5E)-1-(2,3-dimethylphenyl)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126020946
(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126228668
(5Z)-1-(4-fluorophenyl)-5-[[5-[3-(methylamino)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 143088601
2-chloro-5-[5-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 50873501
1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
CID 880464
3-(3-fluorophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3117421
3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (CID 126025909) is 5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is O=C1C(=Cc2ccc(-c3cccc(F)c3)o2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1.
What is the InChIKey of 5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is IRMJTSYDZOLNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FN2O4/c28-19-9-7-8-18(16-19)24-15-14-22(34-24)17-23-25(31)29(20-10-3-1-4-11-20)27(33)30(26(23)32)21-12-5-2-6-13-21/h1-17H.
What are the key properties of 5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 452.44 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126025909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).