4-[[4-chloro-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C25H16Cl2N2O6 — CID 126072562

About 4-[[4-chloro-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[4-chloro-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126072562) has the molecular formula C25H16Cl2N2O6 and a molecular weight of 511.32 g/mol. Its IUPAC name is 4-[[4-chloro-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-chloro-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126072562
• Molecular Formula: C25H16Cl2N2O6
• Molecular Weight: 511.32 g/mol
• Exact Mass: 510.04
• IUPAC Name: 4-[[4-chloro-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H16Cl2N2O6/c26-17-2-1-3-19(12-17)29-23(31)20(22(30)28-25(29)34)11-16-10-18(27)8-9-21(16)35-13-14-4-6-15(7-5-14)24(32)33/h1-12H,13H2,(H,32,33)(H,28,30,34)/b20-11+
• InChIKey: KGYZFLNAEZOLSN-RGVLZGJSSA-N
• XLogP: 4.94
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.32
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 4-[[4-chloro-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-chloro-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126072562) is 4-[[4-chloro-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[4-chloro-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1.

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

The InChIKey is KGYZFLNAEZOLSN-RGVLZGJSSA-N. The full InChI is InChI=1S/C25H16Cl2N2O6/c26-17-2-1-3-19(12-17)29-23(31)20(22(30)28-25(29)34)11-16-10-18(27)8-9-21(16)35-13-14-4-6-15(7-5-14)24(32)33/h1-12H,13H2,(H,32,33)(H,28,30,34)/b20-11+.

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

4-[[4-chloro-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 511.32 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-2-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126072562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).