[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate

C25H18Cl2N2O7S — CID 126074182

IUPAC[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H18Cl2N2O7S/c1-2-35-22-14-15(3-12-21(22)36-37(33,34)19-10-6-17(27)7-11-19)13-20-23(30)28-25(32)29(24(20)31)18-8-4-16(26)5-9-18/h3-14H,2H2,1H3,(H,28,30,32)/b20-13+
InChIKeyZPNYOCCBEBTYEV-DEDYPNTBSA-N
MW561.40 g/mol
LogP4.83
Rot. Bonds7

About [4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate

[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate (PubChem CID 126074182) has the molecular formula C25H18Cl2N2O7S and a molecular weight of 561.40 g/mol. Its IUPAC name is [4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
PubChem CID126074182
Molecular FormulaC25H18Cl2N2O7S
Molecular Weight561.40 g/mol
Exact Mass560.02
IUPAC Name[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
SMILESCCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H18Cl2N2O7S/c1-2-35-22-14-15(3-12-21(22)36-37(33,34)19-10-6-17(27)7-11-19)13-20-23(30)28-25(32)29(24(20)31)18-8-4-16(26)5-9-18/h3-14H,2H2,1H3,(H,28,30,32)/b20-13+
InChIKeyZPNYOCCBEBTYEV-DEDYPNTBSA-N
XLogP4.83
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.40
LogP ≤ 54.83
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1372867
[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126072374
[2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126074387
[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 126077371
ethyl 2-[4-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 2884910
[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126081256
[2-chloro-4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126074921
(2R)-2-[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
CID 1324184
[2,6-dibromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126075115
(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
methyl 4-[(5E)-5-[[3-bromo-4-(4-chlorophenyl)sulfonyloxy-5-ethoxyphenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126073128

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate (CID 126074182) is [4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate?
The InChIKey is ZPNYOCCBEBTYEV-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H18Cl2N2O7S/c1-2-35-22-14-15(3-12-21(22)36-37(33,34)19-10-6-17(27)7-11-19)13-20-23(30)28-25(32)29(24(20)31)18-8-4-16(26)5-9-18/h3-14H,2H2,1H3,(H,28,30,32)/b20-13+.
What are the key properties of [4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate?
[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate has a molecular weight of 561.40 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126074182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).