[2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate

C32H26N2O8S — CID 126074387

About [2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate

[2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate (PubChem CID 126074387) has the molecular formula C32H26N2O8S and a molecular weight of 598.63 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
• PubChem CID: 126074387
• Molecular Formula: C32H26N2O8S
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.14
• IUPAC Name: [2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)ccc1OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C32H26N2O8S/c1-2-40-29-20-23(13-18-28(29)42-43(38,39)26-11-7-4-8-12-26)19-27-30(35)33-32(37)34(31(27)36)24-14-16-25(17-15-24)41-21-22-9-5-3-6-10-22/h3-20H,2,21H2,1H3,(H,33,35,37)/b27-19+
• InChIKey: FHQMVUDYPUHOAC-ZXVVBBHZSA-N
• XLogP: 5.10
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate?

The IUPAC name of [2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate (CID 126074387) is [2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate.

What is the SMILES notation for [2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate?

The canonical SMILES for [2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)ccc1OS(=O)(=O)c1ccccc1.

What is the InChIKey of [2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate?

The InChIKey is FHQMVUDYPUHOAC-ZXVVBBHZSA-N. The full InChI is InChI=1S/C32H26N2O8S/c1-2-40-29-20-23(13-18-28(29)42-43(38,39)26-11-7-4-8-12-26)19-27-30(35)33-32(37)34(31(27)36)24-14-16-25(17-15-24)41-21-22-9-5-3-6-10-22/h3-20H,2,21H2,1H3,(H,33,35,37)/b27-19+.

What are the key properties of [2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate?

[2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 598.63 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126074387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).