[3-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzoate

C26H19ClN2O5 — CID 6045452

IUPAC[3-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCc1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OC(=O)c4ccc(Cl)cc4)c3)C2=O)cc1
InChIInChI=1S/C26H19ClN2O5/c1-2-16-6-12-20(13-7-16)29-24(31)22(23(30)28-26(29)33)15-17-4-3-5-21(14-17)34-25(32)18-8-10-19(27)11-9-18/h3-15H,2H2,1H3,(H,28,30,33)/b22-15-
InChIKeyRRXYQBZWTATSBM-JCMHNJIXSA-N
MW474.90 g/mol
LogP4.79
Rot. Bonds5

About [3-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzoate

[3-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 6045452) has the molecular formula C26H19ClN2O5 and a molecular weight of 474.90 g/mol. Its IUPAC name is [3-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID6045452
Molecular FormulaC26H19ClN2O5
Molecular Weight474.90 g/mol
Exact Mass474.10
IUPAC Name[3-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCc1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OC(=O)c4ccc(Cl)cc4)c3)C2=O)cc1
InChIInChI=1S/C26H19ClN2O5/c1-2-16-6-12-20(13-7-16)29-24(31)22(23(30)28-26(29)33)15-17-4-3-5-21(14-17)34-25(32)18-8-10-19(27)11-9-18/h3-15H,2H2,1H3,(H,28,30,33)/b22-15-
InChIKeyRRXYQBZWTATSBM-JCMHNJIXSA-N
XLogP4.79
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[[3-[[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
CID 4539310
1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3914508
1-(3-chloro-4-methylphenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1319353
[3-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126071731
4-[[3-[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126073943
(5E)-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 6165483
5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4617801
(5E)-1-(3-chlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2288937
(5E)-1-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6523030
[3-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126072331
methyl 4-[(5Z)-5-[[3-(2-anilino-2-oxoethoxy)phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126270413
4-[[4-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 94850981

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [3-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzoate (CID 6045452) is [3-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [3-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [3-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzoate is CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OC(=O)c4ccc(Cl)cc4)c3)C2=O)cc1.
What is the InChIKey of [3-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is RRXYQBZWTATSBM-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H19ClN2O5/c1-2-16-6-12-20(13-7-16)29-24(31)22(23(30)28-26(29)33)15-17-4-3-5-21(14-17)34-25(32)18-8-10-19(27)11-9-18/h3-15H,2H2,1H3,(H,28,30,33)/b22-15-.
What are the key properties of [3-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzoate?
[3-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 474.90 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 6045452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).