ethyl 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

C21H18N2O6 — CID 2288324

IUPACethyl 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C21H18N2O6/c1-3-29-20(26)14-6-8-15(9-7-14)23-19(25)17(18(24)22-21(23)27)12-13-4-10-16(28-2)11-5-13/h4-12H,3H2,1-2H3,(H,22,24,27)/b17-12-
InChIKeyFGVITPHVHAVZED-ATVHPVEESA-N
MW394.38 g/mol
LogP2.54
Rot. Bonds5

About ethyl 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

ethyl 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (PubChem CID 2288324) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is ethyl 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
PubChem CID2288324
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Nameethyl 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C21H18N2O6/c1-3-29-20(26)14-6-8-15(9-7-14)23-19(25)17(18(24)22-21(23)27)12-13-4-10-16(28-2)11-5-13/h4-12H,3H2,1-2H3,(H,22,24,27)/b17-12-
InChIKeyFGVITPHVHAVZED-ATVHPVEESA-N
XLogP2.54
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[5-[[4-(dimethylamino)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 1047650
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849
ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 5345689
2-[4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 5350434
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 6842601
(5Z)-5-[(4-methoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione
CID 2278759
4-[[4-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 94850981
2-[2-methoxy-5-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 2170040
ethyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126058223
(5Z)-5-[(4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5400335
ethyl 4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3121498
ethyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 5441977

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The IUPAC name of ethyl 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (CID 2288324) is ethyl 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The InChIKey is FGVITPHVHAVZED-ATVHPVEESA-N. The full InChI is InChI=1S/C21H18N2O6/c1-3-29-20(26)14-6-8-15(9-7-14)23-19(25)17(18(24)22-21(23)27)12-13-4-10-16(28-2)11-5-13/h4-12H,3H2,1-2H3,(H,22,24,27)/b17-12-.
What are the key properties of ethyl 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
ethyl 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate has a molecular weight of 394.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 2288324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).