2-[2-chloro-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide

C29H24Cl3N3O6 — CID 126269923

IUPAC2-[2-chloro-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C29H24Cl3N3O6/c1-4-40-24-12-17(11-22(32)26(24)41-14-25(36)33-18-9-8-15(2)21(31)13-18)10-19-27(37)34-29(39)35(28(19)38)23-7-5-6-20(30)16(23)3/h5-13H,4,14H2,1-3H3,(H,33,36)(H,34,37,39)/b19-10-
InChIKeyBWXHAMMPIGDIAB-GRSHGNNSSA-N
MW616.89 g/mol
LogP6.35
Rot. Bonds8

About 2-[2-chloro-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide

2-[2-chloro-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 126269923) has the molecular formula C29H24Cl3N3O6 and a molecular weight of 616.89 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID126269923
Molecular FormulaC29H24Cl3N3O6
Molecular Weight616.89 g/mol
Exact Mass615.07
IUPAC Name2-[2-chloro-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C29H24Cl3N3O6/c1-4-40-24-12-17(11-22(32)26(24)41-14-25(36)33-18-9-8-15(2)21(31)13-18)10-19-27(37)34-29(39)35(28(19)38)23-7-5-6-20(30)16(23)3/h5-13H,4,14H2,1-3H3,(H,33,36)(H,34,37,39)/b19-10-
InChIKeyBWXHAMMPIGDIAB-GRSHGNNSSA-N
XLogP6.35
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.89
LogP ≤ 56.35
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'}

Analyze 2-[2-chloro-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[2,6-dibromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126275357
2-[2-chloro-4-[(Z)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126255596
2-[4-[(E)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126229880
2-[2-bromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126265485
2-[2-bromo-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126276032
2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126254786
2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]-N-(2-chlorophenyl)acetamide
CID 126267701
2-[2-chloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126226573
2-[2-chloro-4-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126370765
2-[4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126274326
N-(3-chloro-4-methylphenyl)-2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
CID 126256566
2-[2-bromo-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126385717

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[2-chloro-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide (CID 126269923) is 2-[2-chloro-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-chloro-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is BWXHAMMPIGDIAB-GRSHGNNSSA-N. The full InChI is InChI=1S/C29H24Cl3N3O6/c1-4-40-24-12-17(11-22(32)26(24)41-14-25(36)33-18-9-8-15(2)21(31)13-18)10-19-27(37)34-29(39)35(28(19)38)23-7-5-6-20(30)16(23)3/h5-13H,4,14H2,1-3H3,(H,33,36)(H,34,37,39)/b19-10-.
What are the key properties of 2-[2-chloro-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide?
2-[2-chloro-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 616.89 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(Z)-[1-(3-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 126269923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).