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

C30H28ClN3O7 — CID 126233427

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

2-[2-chloro-6-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126233427) has the molecular formula C30H28ClN3O7 and a molecular weight of 578.02 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-6-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126233427
• Molecular Formula: C30H28ClN3O7
• Molecular Weight: 578.02 g/mol
• Exact Mass: 577.16
• IUPAC Name: 2-[2-chloro-6-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)Nc4ccc(C)cc4)c(OCC)c3)C2=O)cc1
• InChI: InChI=1S/C30H28ClN3O7/c1-4-39-22-12-10-21(11-13-22)34-29(37)23(28(36)33-30(34)38)14-19-15-24(31)27(25(16-19)40-5-2)41-17-26(35)32-20-8-6-18(3)7-9-20/h6-16H,4-5,17H2,1-3H3,(H,32,35)(H,33,36,38)/b23-14+
• InChIKey: YGTNDLIWYXJSRF-OEAKJJBVSA-N
• XLogP: 5.13
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.02
LogP ≤ 5	5.13
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-6-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-chloro-6-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126233427) is 2-[2-chloro-6-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)Nc4ccc(C)cc4)c(OCC)c3)C2=O)cc1.

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

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

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

2-[2-chloro-6-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 578.02 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-ethoxy-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126233427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).