(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione

C25H20BrClN2O6 — CID 126378891

IUPAC(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H20BrClN2O6/c1-2-33-21-12-16(11-20(26)22(21)35-14-15-5-7-17(27)8-6-15)10-19-23(30)28-25(32)29(24(19)31)13-18-4-3-9-34-18/h3-12H,2,13-14H2,1H3,(H,28,30,32)/b19-10+
InChIKeyLVHCJJJSLYWYAT-VXLYETTFSA-N
MW559.80 g/mol
LogP5.34
Rot. Bonds8

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

(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126378891) has the molecular formula C25H20BrClN2O6 and a molecular weight of 559.80 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID126378891
Molecular FormulaC25H20BrClN2O6
Molecular Weight559.80 g/mol
Exact Mass558.02
IUPAC Name(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H20BrClN2O6/c1-2-33-21-12-16(11-20(26)22(21)35-14-15-5-7-17(27)8-6-15)10-19-23(30)28-25(32)29(24(19)31)13-18-4-3-9-34-18/h3-12H,2,13-14H2,1H3,(H,28,30,32)/b19-10+
InChIKeyLVHCJJJSLYWYAT-VXLYETTFSA-N
XLogP5.34
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.80
LogP ≤ 55.34
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'}

Analyze (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-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-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126379038
(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378587
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126379400
5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3635744
(5E)-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126379106
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126377984
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 6174673
ethyl 2-[2-bromo-4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 126378828
(5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 17389365
(5E)-5-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126378480
5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3355504
5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3976695

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 126378891) is (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is LVHCJJJSLYWYAT-VXLYETTFSA-N. The full InChI is InChI=1S/C25H20BrClN2O6/c1-2-33-21-12-16(11-20(26)22(21)35-14-15-5-7-17(27)8-6-15)10-19-23(30)28-25(32)29(24(19)31)13-18-4-3-9-34-18/h3-12H,2,13-14H2,1H3,(H,28,30,32)/b19-10+.
What are the key properties of (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 559.80 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126378891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).