ethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate

C23H21ClN2O7 — CID 2884910

IUPACethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC
InChIInChI=1S/C23H21ClN2O7/c1-3-31-19-12-14(5-10-18(19)33-13-20(27)32-4-2)11-17-21(28)25-23(30)26(22(17)29)16-8-6-15(24)7-9-16/h5-12H,3-4,13H2,1-2H3,(H,25,28,30)
InChIKeyOVDAHYASIHRGHV-UHFFFAOYSA-N
MW472.88 g/mol
LogP3.35
Rot. Bonds8

About ethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate

ethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate (PubChem CID 2884910) has the molecular formula C23H21ClN2O7 and a molecular weight of 472.88 g/mol. Its IUPAC name is ethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
PubChem CID2884910
Molecular FormulaC23H21ClN2O7
Molecular Weight472.88 g/mol
Exact Mass472.10
IUPAC Nameethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC
InChIInChI=1S/C23H21ClN2O7/c1-3-31-19-12-14(5-10-18(19)33-13-20(27)32-4-2)11-17-21(28)25-23(30)26(22(17)29)16-8-6-15(24)7-9-16/h5-12H,3-4,13H2,1-2H3,(H,25,28,30)
InChIKeyOVDAHYASIHRGHV-UHFFFAOYSA-N
XLogP3.35
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.88
LogP ≤ 53.35
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'}

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Related Compounds

ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 5345689
(2R)-2-[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
CID 1324184
(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1372867
N-(4-chlorophenyl)-2-[4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
CID 126228647
(5E)-1-(4-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6149520
1-(4-chlorophenyl)-5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3479392
ethyl 2-[4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodophenoxy]acetate
CID 124532514
[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126074182
2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 1369042
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-[2,6-dichloro-4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2879219
ethyl 2-[2-ethoxy-6-iodo-4-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 5347485

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate (CID 2884910) is ethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate is CCOC(=O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC.
What is the InChIKey of ethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?
The InChIKey is OVDAHYASIHRGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O7/c1-3-31-19-12-14(5-10-18(19)33-13-20(27)32-4-2)11-17-21(28)25-23(30)26(22(17)29)16-8-6-15(24)7-9-16/h5-12H,3-4,13H2,1-2H3,(H,25,28,30).
What are the key properties of ethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate?
ethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate has a molecular weight of 472.88 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 2884910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).