5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C18H18N2O5 — CID 2865683

IUPAC5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1ccc(C=C2C(=O)NC(=O)N(CC=C)C2=O)cc1OC
InChIInChI=1S/C18H18N2O5/c1-4-8-20-17(22)13(16(21)19-18(20)23)10-12-6-7-14(25-9-5-2)15(11-12)24-3/h4-7,10-11H,1-2,8-9H2,3H3,(H,19,21,23)
InChIKeyZRYDLZYNDSOAPY-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.91
Rot. Bonds7

About 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 2865683) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID2865683
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCOc1ccc(C=C2C(=O)NC(=O)N(CC=C)C2=O)cc1OC
InChIInChI=1S/C18H18N2O5/c1-4-8-20-17(22)13(16(21)19-18(20)23)10-12-6-7-14(25-9-5-2)15(11-12)24-3/h4-7,10-11H,1-2,8-9H2,3H3,(H,19,21,23)
InChIKeyZRYDLZYNDSOAPY-UHFFFAOYSA-N
XLogP1.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.91
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': '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-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258241
ethyl 2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 50873072
5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 3115140
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057457
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377615
5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 3428100
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 2914960
2-[4-[(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 2930333
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124670241
5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 2917771
(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 50872462
1-(4-chlorophenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 3116481

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 2865683) is 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCOc1ccc(C=C2C(=O)NC(=O)N(CC=C)C2=O)cc1OC.
What is the InChIKey of 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is ZRYDLZYNDSOAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-4-8-20-17(22)13(16(21)19-18(20)23)10-12-6-7-14(25-9-5-2)15(11-12)24-3/h4-7,10-11H,1-2,8-9H2,3H3,(H,19,21,23).
What are the key properties of 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 342.35 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2865683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).