2-[[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile

C25H16ClN3O4 — CID 1109572

IUPAC2-[[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H16ClN3O4/c26-19-7-9-20(10-8-19)29-24(31)22(23(30)28-25(29)32)13-16-5-11-21(12-6-16)33-15-18-4-2-1-3-17(18)14-27/h1-13H,15H2,(H,28,30,32)/b22-13-
InChIKeyZACFJUMKRQMURU-XKZIYDEJSA-N
MW457.87 g/mol
LogP4.46
Rot. Bonds5

About 2-[[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 1109572) has the molecular formula C25H16ClN3O4 and a molecular weight of 457.87 g/mol. Its IUPAC name is 2-[[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
PubChem CID1109572
Molecular FormulaC25H16ClN3O4
Molecular Weight457.87 g/mol
Exact Mass457.08
IUPAC Name2-[[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H16ClN3O4/c26-19-7-9-20(10-8-19)29-24(31)22(23(30)28-25(29)32)13-16-5-11-21(12-6-16)33-15-18-4-2-1-3-17(18)14-27/h1-13H,15H2,(H,28,30,32)/b22-13-
InChIKeyZACFJUMKRQMURU-XKZIYDEJSA-N
XLogP4.46
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 54.46
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'}

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Related Compounds

2-[[4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 4116787
2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 6250923
1-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4290695
2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile
CID 124533380
(5E)-1-(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363676
2-[[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 6505234
1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884661
5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1007773
2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 3352957
5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4274778
1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5098927
(5Z)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2287016

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 1109572) is 2-[[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 2-[[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is ZACFJUMKRQMURU-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H16ClN3O4/c26-19-7-9-20(10-8-19)29-24(31)22(23(30)28-25(29)32)13-16-5-11-21(12-6-16)33-15-18-4-2-1-3-17(18)14-27/h1-13H,15H2,(H,28,30,32)/b22-13-.
What are the key properties of 2-[[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
2-[[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 457.87 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 1109572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).