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

C23H17BrN2O4 — CID 50872672

IUPAC(5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4ccc(C)cc4Br)o3)C2=O)c1
InChIInChI=1S/C23H17BrN2O4/c1-13-4-3-5-15(10-13)26-22(28)18(21(27)25-23(26)29)12-16-7-9-20(30-16)17-8-6-14(2)11-19(17)24/h3-12H,1-2H3,(H,25,27,29)/b18-12+
InChIKeyZQFOTBCMVGKXGB-LDADJPATSA-N
MW465.30 g/mol
LogP4.99
Rot. Bonds3

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

(5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 50872672) has the molecular formula C23H17BrN2O4 and a molecular weight of 465.30 g/mol. Its IUPAC name is (5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID50872672
Molecular FormulaC23H17BrN2O4
Molecular Weight465.30 g/mol
Exact Mass464.04
IUPAC Name(5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4ccc(C)cc4Br)o3)C2=O)c1
InChIInChI=1S/C23H17BrN2O4/c1-13-4-3-5-15(10-13)26-22(28)18(21(27)25-23(26)29)12-16-7-9-20(30-16)17-8-6-14(2)11-19(17)24/h3-12H,1-2H3,(H,25,27,29)/b18-12+
InChIKeyZQFOTBCMVGKXGB-LDADJPATSA-N
XLogP4.99
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 54.99
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

5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3121450
(5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1114690
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239689
(5E)-1-(3-methylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 44784507
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126243403
1-(3-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 704827
5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 131852984
ethyl 4-[5-[(E)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 50872794
5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3121493
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114135
5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2872145
(5Z)-5-[(4-fluorophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2248487

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 50872672) is (5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4ccc(C)cc4Br)o3)C2=O)c1.
What is the InChIKey of (5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZQFOTBCMVGKXGB-LDADJPATSA-N. The full InChI is InChI=1S/C23H17BrN2O4/c1-13-4-3-5-15(10-13)26-22(28)18(21(27)25-23(26)29)12-16-7-9-20(30-16)17-8-6-14(2)11-19(17)24/h3-12H,1-2H3,(H,25,27,29)/b18-12+.
What are the key properties of (5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 465.30 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50872672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).