[2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate

C27H22N2O6 — CID 3885051

IUPAC[2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C27H22N2O6/c1-3-34-23-16-18(13-14-22(23)35-26(32)19-10-5-4-6-11-19)15-20-24(30)28-27(33)29(25(20)31)21-12-8-7-9-17(21)2/h4-16H,3H2,1-2H3,(H,28,30,33)
InChIKeyGLSRAGMCIIXRBS-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.28
Rot. Bonds6

About [2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate

[2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate (PubChem CID 3885051) has the molecular formula C27H22N2O6 and a molecular weight of 470.48 g/mol. Its IUPAC name is [2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate
PubChem CID3885051
Molecular FormulaC27H22N2O6
Molecular Weight470.48 g/mol
Exact Mass470.15
IUPAC Name[2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C27H22N2O6/c1-3-34-23-16-18(13-14-22(23)35-26(32)19-10-5-4-6-11-19)15-20-24(30)28-27(33)29(25(20)31)21-12-8-7-9-17(21)2/h4-16H,3H2,1-2H3,(H,28,30,33)
InChIKeyGLSRAGMCIIXRBS-UHFFFAOYSA-N
XLogP4.28
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.28
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-ethoxy-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 21377709
(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
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
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377821
(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377441
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377615
(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377607
(5E)-1-(2,3-dichlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126107155
2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 21377552
2-ethoxy-5-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]benzoic acid
CID 5159306
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377449

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate (CID 3885051) is [2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate is CCOc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate?
The InChIKey is GLSRAGMCIIXRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6/c1-3-34-23-16-18(13-14-22(23)35-26(32)19-10-5-4-6-11-19)15-20-24(30)28-27(33)29(25(20)31)21-12-8-7-9-17(21)2/h4-16H,3H2,1-2H3,(H,28,30,33).
What are the key properties of [2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate?
[2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate has a molecular weight of 470.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 3885051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).