2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile

C20H13Cl2N3O5 — CID 3662865

IUPAC2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)ccc1OCC#N
InChIInChI=1S/C20H13Cl2N3O5/c1-29-17-9-11(2-5-16(17)30-7-6-23)8-13-18(26)24-20(28)25(19(13)27)15-4-3-12(21)10-14(15)22/h2-5,8-10H,7H2,1H3,(H,24,26,28)
InChIKeyPGRYOFAYXGEYLT-UHFFFAOYSA-N
MW446.25 g/mol
LogP3.57
Rot. Bonds5

About 2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile

2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 3662865) has the molecular formula C20H13Cl2N3O5 and a molecular weight of 446.25 g/mol. Its IUPAC name is 2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
PubChem CID3662865
Molecular FormulaC20H13Cl2N3O5
Molecular Weight446.25 g/mol
Exact Mass445.02
IUPAC Name2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)ccc1OCC#N
InChIInChI=1S/C20H13Cl2N3O5/c1-29-17-9-11(2-5-16(17)30-7-6-23)8-13-18(26)24-20(28)25(19(13)27)15-4-3-12(21)10-14(15)22/h2-5,8-10H,7H2,1H3,(H,24,26,28)
InChIKeyPGRYOFAYXGEYLT-UHFFFAOYSA-N
XLogP3.57
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 3429249
2-[4-[[1-(4-bromo-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 4532954
2-[2-methoxy-4-[[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetonitrile
CID 6737676
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 5441940
2-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 9342749
(5E)-1-(2-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1341958
2-[2-chloro-4-[(Z)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2278618
N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126256253
1-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4667276
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
CID 7300955
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377615
2-[4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126267972

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile (CID 3662865) is 2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile is COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)ccc1OCC#N.
What is the InChIKey of 2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is PGRYOFAYXGEYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O5/c1-29-17-9-11(2-5-16(17)30-7-6-23)8-13-18(26)24-20(28)25(19(13)27)15-4-3-12(21)10-14(15)22/h2-5,8-10H,7H2,1H3,(H,24,26,28).
What are the key properties of 2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile?
2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 446.25 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 3662865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).