4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]benzamide

C32H30N2O6 — CID 123998288

About 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]benzamide

4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]benzamide (PubChem CID 123998288) has the molecular formula C32H30N2O6 and a molecular weight of 538.60 g/mol. Its IUPAC name is 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]benzamide
• PubChem CID: 123998288
• Molecular Formula: C32H30N2O6
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.21
• IUPAC Name: 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]benzamide
• SMILES: CC12COC(C(NC(=O)c3ccc(C#CC#Cc4ccc(N)cc4)cc3)C(C)(O)c3ccc(O)cc3)(OC1)OC2
• InChI: InChI=1S/C32H30N2O6/c1-30-19-38-32(39-20-30,40-21-30)29(31(2,37)25-13-17-27(35)18-14-25)34-28(36)24-11-7-22(8-12-24)5-3-4-6-23-9-15-26(33)16-10-23/h7-18,29,35,37H,19-21,33H2,1-2H3,(H,34,36)
• InChIKey: TUDPTCRYIYUBGU-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 123.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]benzamide?

The IUPAC name of 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]benzamide (CID 123998288) is 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]benzamide.

What is the SMILES notation for 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]benzamide?

The canonical SMILES for 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]benzamide is CC12COC(C(NC(=O)c3ccc(C#CC#Cc4ccc(N)cc4)cc3)C(C)(O)c3ccc(O)cc3)(OC1)OC2.

What is the InChIKey of 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]benzamide?

The InChIKey is TUDPTCRYIYUBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O6/c1-30-19-38-32(39-20-30,40-21-30)29(31(2,37)25-13-17-27(35)18-14-25)34-28(36)24-11-7-22(8-12-24)5-3-4-6-23-9-15-26(33)16-10-23/h7-18,29,35,37H,19-21,33H2,1-2H3,(H,34,36).

What are the key properties of 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]benzamide?

4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]benzamide has a molecular weight of 538.60 g/mol, XLogP of 3.12, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[2-hydroxy-2-(4-hydroxyphenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]benzamide is sourced from PubChem (CID 123998288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).