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

C27H21Cl2N3O7 — CID 126225853

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

2-[2-chloro-6-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126225853) has the molecular formula C27H21Cl2N3O7 and a molecular weight of 570.39 g/mol. Its IUPAC name is 2-[2-chloro-6-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-6-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126225853
• Molecular Formula: C27H21Cl2N3O7
• Molecular Weight: 570.39 g/mol
• Exact Mass: 569.08
• IUPAC Name: 2-[2-chloro-6-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)Nc4ccc(Cl)cc4)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C27H21Cl2N3O7/c1-37-19-9-7-18(8-10-19)32-26(35)20(25(34)31-27(32)36)11-15-12-21(29)24(22(13-15)38-2)39-14-23(33)30-17-5-3-16(28)4-6-17/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b20-11+
• InChIKey: SWFKQEYMJWSJPD-RGVLZGJSSA-N
• XLogP: 4.69
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.39
LogP ≤ 5	4.69
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-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[2-chloro-6-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 126225853) is 2-[2-chloro-6-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-6-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide is COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)Nc4ccc(Cl)cc4)c(OC)c3)C2=O)cc1.

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

The InChIKey is SWFKQEYMJWSJPD-RGVLZGJSSA-N. The full InChI is InChI=1S/C27H21Cl2N3O7/c1-37-19-9-7-18(8-10-19)32-26(35)20(25(34)31-27(32)36)11-15-12-21(29)24(22(13-15)38-2)39-14-23(33)30-17-5-3-16(28)4-6-17/h3-13H,14H2,1-2H3,(H,30,33)(H,31,34,36)/b20-11+.

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

2-[2-chloro-6-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 570.39 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126225853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).