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

C21H10BrCl3N2O4 — CID 6520689

IUPAC(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(-c2ccc(Br)c(Cl)c2)o1
InChIInChI=1S/C21H10BrCl3N2O4/c22-13-6-4-10(8-15(13)24)17-7-5-11(31-17)9-12-19(28)26-21(30)27(20(12)29)16-3-1-2-14(23)18(16)25/h1-9H,(H,26,28,30)/b12-9+
InChIKeyUIHVMZOQCNJPLI-FMIVXFBMSA-N
MW540.58 g/mol
LogP6.34
Rot. Bonds3

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

(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6520689) has the molecular formula C21H10BrCl3N2O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is (5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID6520689
Molecular FormulaC21H10BrCl3N2O4
Molecular Weight540.58 g/mol
Exact Mass537.89
IUPAC Name(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(-c2ccc(Br)c(Cl)c2)o1
InChIInChI=1S/C21H10BrCl3N2O4/c22-13-6-4-10(8-15(13)24)17-7-5-11(31-17)9-12-19(28)26-21(30)27(20(12)29)16-3-1-2-14(23)18(16)25/h1-9H,(H,26,28,30)/b12-9+
InChIKeyUIHVMZOQCNJPLI-FMIVXFBMSA-N
XLogP6.34
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 56.34
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)-5-[(5-bromofuran-2-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126113832
(5E)-1-(2,3-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2266296
2-chloro-4-[5-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126251722
(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-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126148188
(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126230060
(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137051105
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2208474
(5E)-1-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236998
5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3121493
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 126021007
(5Z)-1-(2-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239414

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (CID 6520689) is (5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(-c2ccc(Br)c(Cl)c2)o1.
What is the InChIKey of (5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is UIHVMZOQCNJPLI-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H10BrCl3N2O4/c22-13-6-4-10(8-15(13)24)17-7-5-11(31-17)9-12-19(28)26-21(30)27(20(12)29)16-3-1-2-14(23)18(16)25/h1-9H,(H,26,28,30)/b12-9+.
What are the key properties of (5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 540.58 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6520689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).