2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid

C20H13Cl3N2O6 — CID 126076200

IUPAC2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESCc1ccc(Cl)cc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C1=O
InChIInChI=1S/C20H13Cl3N2O6/c1-9-2-3-11(21)7-15(9)25-19(29)12(18(28)24-20(25)30)4-10-5-13(22)17(14(23)6-10)31-8-16(26)27/h2-7H,8H2,1H3,(H,26,27)(H,24,28,30)/b12-4+
InChIKeyWXOGBRMAWGNARN-UUILKARUSA-N
MW483.69 g/mol
LogP4.09
Rot. Bonds5

About 2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid

2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126076200) has the molecular formula C20H13Cl3N2O6 and a molecular weight of 483.69 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID126076200
Molecular FormulaC20H13Cl3N2O6
Molecular Weight483.69 g/mol
Exact Mass481.98
IUPAC Name2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
SMILESCc1ccc(Cl)cc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C1=O
InChIInChI=1S/C20H13Cl3N2O6/c1-9-2-3-11(21)7-15(9)25-19(29)12(18(28)24-20(25)30)4-10-5-13(22)17(14(23)6-10)31-8-16(26)27/h2-7H,8H2,1H3,(H,26,27)(H,24,28,30)/b12-4+
InChIKeyWXOGBRMAWGNARN-UUILKARUSA-N
XLogP4.09
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.69
LogP ≤ 54.09
H-Bond Donors ≤ 52
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-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126230006
2-[4-chloro-2-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2179226
(5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126063874
2-[2,6-dichloro-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126070238
2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126279635
(5E)-1-(5-chloro-2-methylphenyl)-5-[(3,5-dichloro-2-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126066784
2-[2-chloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126258635
2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide
CID 126226206
N-(3-chloro-4-methylphenyl)-2-[2,6-dichloro-4-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126274400
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-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126056600
2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 21377552

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid (CID 126076200) is 2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is Cc1ccc(Cl)cc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C1=O.
What is the InChIKey of 2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is WXOGBRMAWGNARN-UUILKARUSA-N. The full InChI is InChI=1S/C20H13Cl3N2O6/c1-9-2-3-11(21)7-15(9)25-19(29)12(18(28)24-20(25)30)4-10-5-13(22)17(14(23)6-10)31-8-16(26)27/h2-7H,8H2,1H3,(H,26,27)(H,24,28,30)/b12-4+.
What are the key properties of 2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid?
2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 483.69 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126076200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).