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

C31H31N3O9 — CID 126374885

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

2-[2-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 126374885) has the molecular formula C31H31N3O9 and a molecular weight of 589.60 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126374885
• Molecular Formula: C31H31N3O9
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.21
• IUPAC Name: 2-[2-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
• SMILES: CCCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(OC)cc4)c(OC)c3)C2=O)cc1OC
• InChI: InChI=1S/C31H31N3O9/c1-5-14-42-24-13-9-21(17-27(24)41-4)34-30(37)23(29(36)33-31(34)38)15-19-6-12-25(26(16-19)40-3)43-18-28(35)32-20-7-10-22(39-2)11-8-20/h6-13,15-17H,5,14,18H2,1-4H3,(H,32,35)(H,33,36,38)/b23-15-
• InChIKey: NNNDPBGOGGXSHI-HAHDFKILSA-N
• XLogP: 4.19
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide (CID 126374885) is 2-[2-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide.

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

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

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

The InChIKey is NNNDPBGOGGXSHI-HAHDFKILSA-N. The full InChI is InChI=1S/C31H31N3O9/c1-5-14-42-24-13-9-21(17-27(24)41-4)34-30(37)23(29(36)33-31(34)38)15-19-6-12-25(26(16-19)40-3)43-18-28(35)32-20-7-10-22(39-2)11-8-20/h6-13,15-17H,5,14,18H2,1-4H3,(H,32,35)(H,33,36,38)/b23-15-.

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

2-[2-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 589.60 g/mol, XLogP of 4.19, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126374885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).