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

C25H26N2O6 — CID 126238634

IUPAC(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3OCC)C2=O)cc(OCC)c1OC
InChIInChI=1S/C25H26N2O6/c1-5-10-17-13-16(15-21(33-7-3)22(17)31-4)14-18-23(28)26-25(30)27(24(18)29)19-11-8-9-12-20(19)32-6-2/h5,8-9,11-15H,1,6-7,10H2,2-4H3,(H,26,28,30)/b18-14+
InChIKeyHUAFKKYTEVGTJZ-NBVRZTHBSA-N
MW450.49 g/mol
LogP3.89
Rot. Bonds9

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

(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126238634) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126238634
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3OCC)C2=O)cc(OCC)c1OC
InChIInChI=1S/C25H26N2O6/c1-5-10-17-13-16(15-21(33-7-3)22(17)31-4)14-18-23(28)26-25(30)27(24(18)29)19-11-8-9-12-20(19)32-6-2/h5,8-9,11-15H,1,6-7,10H2,2-4H3,(H,26,28,30)/b18-14+
InChIKeyHUAFKKYTEVGTJZ-NBVRZTHBSA-N
XLogP3.89
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.89
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)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 5350532
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377499
5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 6820045
5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126078624
(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126077170
(5Z)-1-(2,5-diethoxyphenyl)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5452913
2-[4-[(Z)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
CID 2281523
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377821
(5E)-1-(2-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126248972
2-[[4-[(E)-[1-(2,5-diethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 124532208
5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 3976695
(5E)-5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126245191

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126238634) is (5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3OCC)C2=O)cc(OCC)c1OC.
What is the InChIKey of (5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is HUAFKKYTEVGTJZ-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-5-10-17-13-16(15-21(33-7-3)22(17)31-4)14-18-23(28)26-25(30)27(24(18)29)19-11-8-9-12-20(19)32-6-2/h5,8-9,11-15H,1,6-7,10H2,2-4H3,(H,26,28,30)/b18-14+.
What are the key properties of (5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 450.49 g/mol, XLogP of 3.89, 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-methoxy-5-prop-2-enylphenyl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126238634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).