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

C29H25Cl2N3O7 — CID 126229909

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

2-[2-chloro-4-[(E)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126229909) has the molecular formula C29H25Cl2N3O7 and a molecular weight of 598.44 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(E)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126229909
• Molecular Formula: C29H25Cl2N3O7
• Molecular Weight: 598.44 g/mol
• Exact Mass: 597.11
• IUPAC Name: 2-[2-chloro-4-[(E)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(Cl)cc4)c(Cl)c3)C2=O)cc1OC
• InChI: InChI=1S/C29H25Cl2N3O7/c1-3-12-40-24-11-9-20(15-25(24)39-2)34-28(37)21(27(36)33-29(34)38)13-17-4-10-23(22(31)14-17)41-16-26(35)32-19-7-5-18(30)6-8-19/h4-11,13-15H,3,12,16H2,1-2H3,(H,32,35)(H,33,36,38)/b21-13+
• InChIKey: IAYACVDNZNLVCB-FYJGNVAPSA-N
• XLogP: 5.47
• 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	598.44
LogP ≤ 5	5.47
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-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(E)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 126229909) is 2-[2-chloro-4-[(E)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(E)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide is CCCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(Cl)cc4)c(Cl)c3)C2=O)cc1OC.

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

The InChIKey is IAYACVDNZNLVCB-FYJGNVAPSA-N. The full InChI is InChI=1S/C29H25Cl2N3O7/c1-3-12-40-24-11-9-20(15-25(24)39-2)34-28(37)21(27(36)33-29(34)38)13-17-4-10-23(22(31)14-17)41-16-26(35)32-19-7-5-18(30)6-8-19/h4-11,13-15H,3,12,16H2,1-2H3,(H,32,35)(H,33,36,38)/b21-13+.

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

2-[2-chloro-4-[(E)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 598.44 g/mol, XLogP of 5.47, 10 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-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126229909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).