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

C21H10BrClFN3O6 — CID 124532572

IUPAC(5E)-5-[[5-(4-bromo-3-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2cc(Cl)c(Br)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C21H10BrClFN3O6/c22-18-15(23)7-10(8-16(18)27(31)32)17-6-5-13(33-17)9-14-19(28)25-21(30)26(20(14)29)12-3-1-11(24)2-4-12/h1-9H,(H,25,28,30)/b14-9+
InChIKeyDEZCRQFONFODJI-NTEUORMPSA-N
MW534.68 g/mol
LogP5.08
Rot. Bonds4

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

(5E)-5-[[5-(4-bromo-3-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124532572) has the molecular formula C21H10BrClFN3O6 and a molecular weight of 534.68 g/mol. Its IUPAC name is (5E)-5-[[5-(4-bromo-3-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[5-(4-bromo-3-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID124532572
Molecular FormulaC21H10BrClFN3O6
Molecular Weight534.68 g/mol
Exact Mass532.94
IUPAC Name(5E)-5-[[5-(4-bromo-3-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2cc(Cl)c(Br)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C21H10BrClFN3O6/c22-18-15(23)7-10(8-16(18)27(31)32)17-6-5-13(33-17)9-14-19(28)25-21(30)26(20(14)29)12-3-1-11(24)2-4-12/h1-9H,(H,25,28,30)/b14-9+
InChIKeyDEZCRQFONFODJI-NTEUORMPSA-N
XLogP5.08
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3588939
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2288554
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2254558
1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3592544
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126248263
(5E)-1-(4-bromophenyl)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98114738
1-(3-chloro-4-methylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1290246
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2208474
1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109592
(5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2300372
1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1341344
(5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1362929

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-bromo-3-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (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) is (5E)-5-[[5-(4-bromo-3-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[5-(4-bromo-3-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[5-(4-bromo-3-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2cc(Cl)c(Br)c([N+](=O)[O-])c2)o1.
What is the InChIKey of (5E)-5-[[5-(4-bromo-3-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is DEZCRQFONFODJI-NTEUORMPSA-N. The full InChI is InChI=1S/C21H10BrClFN3O6/c22-18-15(23)7-10(8-16(18)27(31)32)17-6-5-13(33-17)9-14-19(28)25-21(30)26(20(14)29)12-3-1-11(24)2-4-12/h1-9H,(H,25,28,30)/b14-9+.
What are the key properties of (5E)-5-[[5-(4-bromo-3-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[5-(4-bromo-3-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 534.68 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(4-bromo-3-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124532572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).