2-[4-[(E)-[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

C22H19N2O6- — CID 7372437

About 2-[4-[(E)-[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate

2-[4-[(E)-[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (PubChem CID 7372437) has the molecular formula C22H19N2O6- and a molecular weight of 407.40 g/mol. Its IUPAC name is 2-[4-[(E)-[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: 2-[4-[(E)-[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 7372437
• Molecular Formula: C22H19N2O6-
• Molecular Weight: 407.40 g/mol
• Exact Mass: 407.12
• IUPAC Name: 2-[4-[(E)-[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
• SMILES: Cc1cc(C)c(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)[O-])cc3)C2=O)c(C)c1
• InChI: InChI=1S/C22H20N2O6/c1-12-8-13(2)19(14(3)9-12)24-21(28)17(20(27)23-22(24)29)10-15-4-6-16(7-5-15)30-11-18(25)26/h4-10H,11H2,1-3H3,(H,25,26)(H,23,27,29)/p-1/b17-10+
• InChIKey: IHWAINKISWKVAP-LICLKQGHSA-M
• XLogP: 1.41
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.40
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-[(E)-[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of 2-[4-[(E)-[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate (CID 7372437) is 2-[4-[(E)-[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for 2-[4-[(E)-[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for 2-[4-[(E)-[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is Cc1cc(C)c(N2C(=O)NC(=O)/C(=C\c3ccc(OCC(=O)[O-])cc3)C2=O)c(C)c1.

What is the InChIKey of 2-[4-[(E)-[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is IHWAINKISWKVAP-LICLKQGHSA-M. The full InChI is InChI=1S/C22H20N2O6/c1-12-8-13(2)19(14(3)9-12)24-21(28)17(20(27)23-22(24)29)10-15-4-6-16(7-5-15)30-11-18(25)26/h4-10H,11H2,1-3H3,(H,25,26)(H,23,27,29)/p-1/b17-10+.

What are the key properties of 2-[4-[(E)-[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate?

2-[4-[(E)-[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 407.40 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[2,4,6-trioxo-1-(2,4,6-trimethylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 7372437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).