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

C22H19BrN2O6 — CID 1368947

IUPACethyl 2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C22H19BrN2O6/c1-3-30-19(26)12-31-18-9-6-15(23)10-14(18)11-17-20(27)24-22(29)25(21(17)28)16-7-4-13(2)5-8-16/h4-11H,3,12H2,1-2H3,(H,24,27,29)
InChIKeyCLNPZYRUTULEDM-UHFFFAOYSA-N
MW487.31 g/mol
LogP3.37
Rot. Bonds6

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

ethyl 2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (PubChem CID 1368947) has the molecular formula C22H19BrN2O6 and a molecular weight of 487.31 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
PubChem CID1368947
Molecular FormulaC22H19BrN2O6
Molecular Weight487.31 g/mol
Exact Mass486.04
IUPAC Nameethyl 2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C22H19BrN2O6/c1-3-30-19(26)12-31-18-9-6-15(23)10-14(18)11-17-20(27)24-22(29)25(21(17)28)16-7-4-13(2)5-8-16/h4-11H,3,12H2,1-2H3,(H,24,27,29)
InChIKeyCLNPZYRUTULEDM-UHFFFAOYSA-N
XLogP3.37
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 53.37
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 2-[4-bromo-2-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 1368949
2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1368305
(5E)-5-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 98063003
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 5499229
ethyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2240169
ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate
CID 21169093
ethyl 2-[2,6-dichloro-4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2879219
ethyl 2-[4-bromo-2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126345913
2-[4-bromo-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126234100
methyl 2-[2-[[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2893582
2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid
CID 126051682
methyl 2-[2-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 1341233

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (CID 1368947) is ethyl 2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O.
What is the InChIKey of ethyl 2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is CLNPZYRUTULEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O6/c1-3-30-19(26)12-31-18-9-6-15(23)10-14(18)11-17-20(27)24-22(29)25(21(17)28)16-7-4-13(2)5-8-16/h4-11H,3,12H2,1-2H3,(H,24,27,29).
What are the key properties of ethyl 2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
ethyl 2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 487.31 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 1368947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).