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

C27H21N3O4 — CID 4116787

IUPAC2-[[4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4C#N)cc3)C2=O)c1
InChIInChI=1S/C27H21N3O4/c1-17-11-18(2)13-22(12-17)30-26(32)24(25(31)29-27(30)33)14-19-7-9-23(10-8-19)34-16-21-6-4-3-5-20(21)15-28/h3-14H,16H2,1-2H3,(H,29,31,33)
InChIKeyPEAOWOZGMWONEX-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.42
Rot. Bonds5

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

2-[[4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 4116787) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[[4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
PubChem CID4116787
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Name2-[[4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4C#N)cc3)C2=O)c1
InChIInChI=1S/C27H21N3O4/c1-17-11-18(2)13-22(12-17)30-26(32)24(25(31)29-27(30)33)14-19-7-9-23(10-8-19)34-16-21-6-4-3-5-20(21)15-28/h3-14H,16H2,1-2H3,(H,29,31,33)
InChIKeyPEAOWOZGMWONEX-UHFFFAOYSA-N
XLogP4.42
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.42
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-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 1109572
2-[[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 6505234
2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 3352957
1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5098927
2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 6250923
(5E)-1-(3,5-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 7326330
1-(3-methylphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4211801
1-(3,5-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6849306
2-[[4-[2,5-dimethyl-3-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 6280767
2-[[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]methyl]benzonitrile
CID 124533380
2-[[4-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 6535188
propan-2-yl 2-[4-[(E)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193066

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 4116787) is 2-[[4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile is Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4C#N)cc3)C2=O)c1.
What is the InChIKey of 2-[[4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is PEAOWOZGMWONEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c1-17-11-18(2)13-22(12-17)30-26(32)24(25(31)29-27(30)33)14-19-7-9-23(10-8-19)34-16-21-6-4-3-5-20(21)15-28/h3-14H,16H2,1-2H3,(H,29,31,33).
What are the key properties of 2-[[4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile?
2-[[4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 451.48 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 4116787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).