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

C30H28ClN3O7 — CID 126265619

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

2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126265619) has the molecular formula C30H28ClN3O7 and a molecular weight of 578.02 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 126265619
• Molecular Formula: C30H28ClN3O7
• Molecular Weight: 578.02 g/mol
• Exact Mass: 577.16
• IUPAC Name: 2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
• SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)Nc4ccc(C)c(C)c4)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C30H28ClN3O7/c1-5-40-22-10-8-21(9-11-22)34-29(37)23(28(36)33-30(34)38)13-19-14-24(31)27(25(15-19)39-4)41-16-26(35)32-20-7-6-17(2)18(3)12-20/h6-15H,5,16H2,1-4H3,(H,32,35)(H,33,36,38)/b23-13+
• InChIKey: ZFSXGZZIHWRURG-YDZHTSKRSA-N
• XLogP: 5.05
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.02
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide (CID 126265619) is 2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?

The canonical SMILES for 2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)Nc4ccc(C)c(C)c4)c(OC)c3)C2=O)cc1.

What is the InChIKey of 2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?

The InChIKey is ZFSXGZZIHWRURG-YDZHTSKRSA-N. The full InChI is InChI=1S/C30H28ClN3O7/c1-5-40-22-10-8-21(9-11-22)34-29(37)23(28(36)33-30(34)38)13-19-14-24(31)27(25(15-19)39-4)41-16-26(35)32-20-7-6-17(2)18(3)12-20/h6-15H,5,16H2,1-4H3,(H,32,35)(H,33,36,38)/b23-13+.

What are the key properties of 2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide?

2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 578.02 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126265619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).