2-[4-chloro-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide

C27H21Cl2N3O6 — CID 126233272

IUPAC2-[4-chloro-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
SMILESCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)ccc3OCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C27H21Cl2N3O6/c1-2-37-21-10-8-20(9-11-21)32-26(35)22(25(34)31-27(32)36)14-16-13-18(29)5-12-23(16)38-15-24(33)30-19-6-3-17(28)4-7-19/h3-14H,2,15H2,1H3,(H,30,33)(H,31,34,36)/b22-14+
InChIKeyXGSZFHROLUUICL-HYARGMPZSA-N
MW554.39 g/mol
LogP5.08
Rot. Bonds8

About 2-[4-chloro-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide

2-[4-chloro-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126233272) has the molecular formula C27H21Cl2N3O6 and a molecular weight of 554.39 g/mol. Its IUPAC name is 2-[4-chloro-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
PubChem CID126233272
Molecular FormulaC27H21Cl2N3O6
Molecular Weight554.39 g/mol
Exact Mass553.08
IUPAC Name2-[4-chloro-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
SMILESCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)ccc3OCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C27H21Cl2N3O6/c1-2-37-21-10-8-20(9-11-21)32-26(35)22(25(34)31-27(32)36)14-16-13-18(29)5-12-23(16)38-15-24(33)30-19-6-3-17(28)4-7-19/h3-14H,2,15H2,1H3,(H,30,33)(H,31,34,36)/b22-14+
InChIKeyXGSZFHROLUUICL-HYARGMPZSA-N
XLogP5.08
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.39
LogP ≤ 55.08
H-Bond Donors ≤ 52
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-chloro-2-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126384176
N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 126229262
2-[4-chloro-2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126051834
2-[4-bromo-2-[(Z)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 126389260
2-[2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126224784
2-[4-chloro-2-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126271085
N-(4-chlorophenyl)-2-[2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126223598
N-(4-chlorophenyl)-2-[4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126231018
2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126266949
methyl 4-[(5E)-5-[[2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126229360
2-[4-chloro-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126267934
2-[2-bromo-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126225966

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[4-chloro-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 126233272) is 2-[4-chloro-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[4-chloro-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)ccc3OCC(=O)Nc3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 2-[4-chloro-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide?
The InChIKey is XGSZFHROLUUICL-HYARGMPZSA-N. The full InChI is InChI=1S/C27H21Cl2N3O6/c1-2-37-21-10-8-20(9-11-21)32-26(35)22(25(34)31-27(32)36)14-16-13-18(29)5-12-23(16)38-15-24(33)30-19-6-3-17(28)4-7-19/h3-14H,2,15H2,1H3,(H,30,33)(H,31,34,36)/b22-14+.
What are the key properties of 2-[4-chloro-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide?
2-[4-chloro-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 554.39 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126233272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).