(5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

C29H28N2O6 — CID 6082309

IUPAC(5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccc(C)cc1
InChIInChI=1S/C29H28N2O6/c1-4-35-26-18-21(10-13-25(26)37-15-14-36-23-11-8-19(2)9-12-23)17-24-27(32)30-29(34)31(28(24)33)22-7-5-6-20(3)16-22/h5-13,16-18H,4,14-15H2,1-3H3,(H,30,32,34)/b24-17+
InChIKeyLWDWCLLEJRUKRU-JJIBRWJFSA-N
MW500.55 g/mol
LogP4.83
Rot. Bonds9

About (5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6082309) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID6082309
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name(5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccc(C)cc1
InChIInChI=1S/C29H28N2O6/c1-4-35-26-18-21(10-13-25(26)37-15-14-36-23-11-8-19(2)9-12-23)17-24-27(32)30-29(34)31(28(24)33)22-7-5-6-20(3)16-22/h5-13,16-18H,4,14-15H2,1-3H3,(H,30,32,34)/b24-17+
InChIKeyLWDWCLLEJRUKRU-JJIBRWJFSA-N
XLogP4.83
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.83
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': '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)-5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6243153
5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 4993225
(5Z)-5-[[4-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-3-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 98078600
5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3346432
1-(3-methylphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4211801
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3391365
1-(4-chlorophenyl)-5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3479392
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione
CID 92914499
1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3948743
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1347862
(5E)-1-(4-bromophenyl)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6277644
2-[4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126231636

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 6082309) is (5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccc(C)cc1.
What is the InChIKey of (5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is LWDWCLLEJRUKRU-JJIBRWJFSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-4-35-26-18-21(10-13-25(26)37-15-14-36-23-11-8-19(2)9-12-23)17-24-27(32)30-29(34)31(28(24)33)22-7-5-6-20(3)16-22/h5-13,16-18H,4,14-15H2,1-3H3,(H,30,32,34)/b24-17+.
What are the key properties of (5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 500.55 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6082309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).