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

C23H22N2O5 — CID 126073284

IUPAC5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1ccccc1
InChIInChI=1S/C23H22N2O5/c1-3-8-17-11-16(12-18-21(26)24-23(28)25-22(18)27)13-19(29-4-2)20(17)30-14-15-9-6-5-7-10-15/h3,5-7,9-13H,1,4,8,14H2,2H3,(H2,24,25,26,27,28)
InChIKeyDCNVXKDVKGFEIY-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.14
Rot. Bonds8

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

5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126073284) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126073284
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1ccccc1
InChIInChI=1S/C23H22N2O5/c1-3-8-17-11-16(12-18-21(26)24-23(28)25-22(18)27)13-19(29-4-2)20(17)30-14-15-9-6-5-7-10-15/h3,5-7,9-13H,1,4,8,14H2,2H3,(H2,24,25,26,27,28)
InChIKeyDCNVXKDVKGFEIY-UHFFFAOYSA-N
XLogP3.14
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126078624
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377499
(5Z)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232247
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126078309
5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3411673
(5E)-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]imidazolidine-2,4-dione
CID 126062878
(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126081555
(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
4-[[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 21377929
2-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 1019114
2-[[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 7311779
(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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 126073284) is 5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1ccccc1.
What is the InChIKey of 5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is DCNVXKDVKGFEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-3-8-17-11-16(12-18-21(26)24-23(28)25-22(18)27)13-19(29-4-2)20(17)30-14-15-9-6-5-7-10-15/h3,5-7,9-13H,1,4,8,14H2,2H3,(H2,24,25,26,27,28).
What are the key properties of 5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 406.44 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126073284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).