2-[2-chloro-4-[(Z)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

C19H10Cl3N2O6- — CID 2278618

IUPAC2-[2-chloro-4-[(Z)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1Cl
InChIInChI=1S/C19H11Cl3N2O6/c20-10-2-3-14(12(21)7-10)24-18(28)11(17(27)23-19(24)29)5-9-1-4-15(13(22)6-9)30-8-16(25)26/h1-7H,8H2,(H,25,26)(H,23,27,29)/p-1/b11-5-
InChIKeyYABYFDRDESRJQJ-WZUFQYTHSA-M
MW468.66 g/mol
LogP2.44
Rot. Bonds5

About 2-[2-chloro-4-[(Z)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

2-[2-chloro-4-[(Z)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (PubChem CID 2278618) has the molecular formula C19H10Cl3N2O6- and a molecular weight of 468.66 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-chloro-4-[(Z)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
PubChem CID2278618
Molecular FormulaC19H10Cl3N2O6-
Molecular Weight468.66 g/mol
Exact Mass466.96
IUPAC Name2-[2-chloro-4-[(Z)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1Cl
InChIInChI=1S/C19H11Cl3N2O6/c20-10-2-3-14(12(21)7-10)24-18(28)11(17(27)23-19(24)29)5-9-1-4-15(13(22)6-9)30-8-16(25)26/h1-7H,8H2,(H,25,26)(H,23,27,29)/p-1/b11-5-
InChIKeyYABYFDRDESRJQJ-WZUFQYTHSA-M
XLogP2.44
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.66
LogP ≤ 52.44
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-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2162027
2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126264394
2-[4-[[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 3662865
(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1372867
2-[4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 7316469
2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 126386178
2-[2-chloro-4-[(Z)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2282280
2-[2-chloro-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126230435
2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 4036376
2-[2-chloro-4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126385513
2-[2-chloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126272885
disodium bis(2-(2,4-dichlorophenoxy)acetate)
CID 66727836

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(Z)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[2-chloro-4-[(Z)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (CID 2278618) is 2-[2-chloro-4-[(Z)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-chloro-4-[(Z)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[2-chloro-4-[(Z)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is O=C([O-])COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-[(Z)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is YABYFDRDESRJQJ-WZUFQYTHSA-M. The full InChI is InChI=1S/C19H11Cl3N2O6/c20-10-2-3-14(12(21)7-10)24-18(28)11(17(27)23-19(24)29)5-9-1-4-15(13(22)6-9)30-8-16(25)26/h1-7H,8H2,(H,25,26)(H,23,27,29)/p-1/b11-5-.
What are the key properties of 2-[2-chloro-4-[(Z)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?
2-[2-chloro-4-[(Z)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 468.66 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(Z)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 2278618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).