5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione

C25H28N2O5 — CID 3391365

IUPAC5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC
InChIInChI=1S/C25H28N2O5/c1-5-7-12-32-21-11-9-18(15-22(21)31-6-2)14-20-23(28)26-25(30)27(24(20)29)19-10-8-16(3)17(4)13-19/h8-11,13-15H,5-7,12H2,1-4H3,(H,26,28,30)
InChIKeyRFWRYVVFPCMMHT-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.55
Rot. Bonds8

About 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione

5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3391365) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID3391365
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC
InChIInChI=1S/C25H28N2O5/c1-5-7-12-32-21-11-9-18(15-22(21)31-6-2)14-20-23(28)26-25(30)27(24(20)29)19-10-8-16(3)17(4)13-19/h8-11,13-15H,5-7,12H2,1-4H3,(H,26,28,30)
InChIKeyRFWRYVVFPCMMHT-UHFFFAOYSA-N
XLogP4.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-1-(4-bromophenyl)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6277644
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1-(3-methoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3306583
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3930343
1-(4-bromo-3-methylphenyl)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2883248
5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3992734
5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3346432
(5E)-5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6243153
(5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6082309
5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 4993225
1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3948743
1-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4667276
1-(4-chlorophenyl)-5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3479392

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione (CID 3391365) is 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione is CCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC.
What is the InChIKey of 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is RFWRYVVFPCMMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-5-7-12-32-21-11-9-18(15-22(21)31-6-2)14-20-23(28)26-25(30)27(24(20)29)19-10-8-16(3)17(4)13-19/h8-11,13-15H,5-7,12H2,1-4H3,(H,26,28,30).
What are the key properties of 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 436.51 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3391365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).