methyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

C23H22N2O7 — CID 21377709

IUPACmethyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OCC(=O)OC
InChIInChI=1S/C23H22N2O7/c1-4-31-19-12-15(9-10-18(19)32-13-20(26)30-3)11-16-21(27)24-23(29)25(22(16)28)17-8-6-5-7-14(17)2/h5-12H,4,13H2,1-3H3,(H,24,27,29)/b16-11+
InChIKeyNUJKDYQMHICPRR-LFIBNONCSA-N
MW438.44 g/mol
LogP2.61
Rot. Bonds7

About methyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

methyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (PubChem CID 21377709) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
PubChem CID21377709
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Namemethyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OCC(=O)OC
InChIInChI=1S/C23H22N2O7/c1-4-31-19-12-15(9-10-18(19)32-13-20(26)30-3)11-16-21(27)24-23(29)25(22(16)28)17-8-6-5-7-14(17)2/h5-12H,4,13H2,1-3H3,(H,24,27,29)/b16-11+
InChIKeyNUJKDYQMHICPRR-LFIBNONCSA-N
XLogP2.61
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze methyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

[2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate
CID 3885051
(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377704
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377701
2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126274326
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377615
ethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 2884910
methyl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 2266618
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377821
(5E)-1-(2,3-dichlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126107155
(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377607
methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 1359908
2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 1369042

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (CID 21377709) is methyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is NUJKDYQMHICPRR-LFIBNONCSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-4-31-19-12-15(9-10-18(19)32-13-20(26)30-3)11-16-21(27)24-23(29)25(22(16)28)17-8-6-5-7-14(17)2/h5-12H,4,13H2,1-3H3,(H,24,27,29)/b16-11+.
What are the key properties of methyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
methyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 438.44 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 21377709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).