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

C33H26N2O8 — CID 126082456

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

4-[[2-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126082456) has the molecular formula C33H26N2O8 and a molecular weight of 578.58 g/mol. Its IUPAC name is 4-[[2-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126082456
• Molecular Formula: C33H26N2O8
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.17
• IUPAC Name: 4-[[2-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C33H26N2O8/c1-41-29-18-23(9-16-28(29)43-20-22-7-10-24(11-8-22)32(38)39)17-27-30(36)34-33(40)35(31(27)37)25-12-14-26(15-13-25)42-19-21-5-3-2-4-6-21/h2-18H,19-20H2,1H3,(H,38,39)(H,34,36,40)/b27-17+
• InChIKey: XRXDXZIEVPYBFS-WPWMEQJKSA-N
• XLogP: 5.22
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	5.22
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 4-[[2-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126082456) is 4-[[2-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[2-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1.

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

The InChIKey is XRXDXZIEVPYBFS-WPWMEQJKSA-N. The full InChI is InChI=1S/C33H26N2O8/c1-41-29-18-23(9-16-28(29)43-20-22-7-10-24(11-8-22)32(38)39)17-27-30(36)34-33(40)35(31(27)37)25-12-14-26(15-13-25)42-19-21-5-3-2-4-6-21/h2-18H,19-20H2,1H3,(H,38,39)(H,34,36,40)/b27-17+.

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

4-[[2-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 578.58 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126082456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).