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

C31H29Cl2N3O7 — CID 126232444

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

2-[2,6-dichloro-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126232444) has the molecular formula C31H29Cl2N3O7 and a molecular weight of 626.49 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126232444
• Molecular Formula: C31H29Cl2N3O7
• Molecular Weight: 626.49 g/mol
• Exact Mass: 625.14
• IUPAC Name: 2-[2,6-dichloro-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)Nc4ccc(C)cc4)c(Cl)c3)C2=O)cc1OCC
• InChI: InChI=1S/C31H29Cl2N3O7/c1-4-12-42-25-11-10-21(16-26(25)41-5-2)36-30(39)22(29(38)35-31(36)40)13-19-14-23(32)28(24(33)15-19)43-17-27(37)34-20-8-6-18(3)7-9-20/h6-11,13-16H,4-5,12,17H2,1-3H3,(H,34,37)(H,35,38,40)/b22-13+
• InChIKey: QGGODFPSPPESRU-LPYMAVHISA-N
• XLogP: 6.17
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.49
LogP ≤ 5	6.17
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-[2,6-dichloro-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2,6-dichloro-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 126232444) is 2-[2,6-dichloro-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2,6-dichloro-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)Nc4ccc(C)cc4)c(Cl)c3)C2=O)cc1OCC.

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

The InChIKey is QGGODFPSPPESRU-LPYMAVHISA-N. The full InChI is InChI=1S/C31H29Cl2N3O7/c1-4-12-42-25-11-10-21(16-26(25)41-5-2)36-30(39)22(29(38)35-31(36)40)13-19-14-23(32)28(24(33)15-19)43-17-27(37)34-20-8-6-18(3)7-9-20/h6-11,13-16H,4-5,12,17H2,1-3H3,(H,34,37)(H,35,38,40)/b22-13+.

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

2-[2,6-dichloro-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 626.49 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dichloro-4-[(E)-[1-(3-ethoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126232444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).