(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

C26H28N2O6 — CID 126077170

IUPAC(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OCC
InChIInChI=1S/C26H28N2O6/c1-5-9-18-14-17(16-22(33-7-3)23(18)34-8-4)15-21-24(29)27-26(31)28(25(21)30)19-10-12-20(13-11-19)32-6-2/h5,10-16H,1,6-9H2,2-4H3,(H,27,29,31)/b21-15+
InChIKeyOYJHOYKPGQFYFP-RCCKNPSSSA-N
MW464.52 g/mol
LogP4.28
Rot. Bonds10

About (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126077170) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126077170
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OCC
InChIInChI=1S/C26H28N2O6/c1-5-9-18-14-17(16-22(33-7-3)23(18)34-8-4)15-21-24(29)27-26(31)28(25(21)30)19-10-12-20(13-11-19)32-6-2/h5,10-16H,1,6-9H2,2-4H3,(H,27,29,31)/b21-15+
InChIKeyOYJHOYKPGQFYFP-RCCKNPSSSA-N
XLogP4.28
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.28
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': 'isolated_alkene', '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-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126080727
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126078309
(5E)-5-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126073971
(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126074940
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126070506
(5E)-5-[(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 6072097
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532449
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532448
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126075127
(5E)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126070336
(5Z)-1-(2,5-diethoxyphenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5452913
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126075107

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126077170) is (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OCC.
What is the InChIKey of (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is OYJHOYKPGQFYFP-RCCKNPSSSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-5-9-18-14-17(16-22(33-7-3)23(18)34-8-4)15-21-24(29)27-26(31)28(25(21)30)19-10-12-20(13-11-19)32-6-2/h5,10-16H,1,6-9H2,2-4H3,(H,27,29,31)/b21-15+.
What are the key properties of (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 464.52 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126077170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).