4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[1-hydroxy-3-(hydroxyamino)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]benzamide

C26H21N3O5 — CID 56928479

About 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[1-hydroxy-3-(hydroxyamino)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]benzamide

4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[1-hydroxy-3-(hydroxyamino)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]benzamide (PubChem CID 56928479) has the molecular formula C26H21N3O5 and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[1-hydroxy-3-(hydroxyamino)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[1-hydroxy-3-(hydroxyamino)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]benzamide
• PubChem CID: 56928479
• Molecular Formula: C26H21N3O5
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.15
• IUPAC Name: 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[1-hydroxy-3-(hydroxyamino)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]benzamide
• SMILES: Nc1ccc(C#CC#Cc2ccc(C(=O)NC(C(=O)NO)C(O)c3ccc(O)cc3)cc2)cc1
• InChI: InChI=1S/C26H21N3O5/c27-21-13-7-18(8-14-21)4-2-1-3-17-5-9-20(10-6-17)25(32)28-23(26(33)29-34)24(31)19-11-15-22(30)16-12-19/h5-16,23-24,30-31,34H,27H2,(H,28,32)(H,29,33)
• InChIKey: WYPQPFTULGRIPE-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 144.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[1-hydroxy-3-(hydroxyamino)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]benzamide?

The IUPAC name of 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[1-hydroxy-3-(hydroxyamino)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]benzamide (CID 56928479) is 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[1-hydroxy-3-(hydroxyamino)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]benzamide.

What is the SMILES notation for 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[1-hydroxy-3-(hydroxyamino)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]benzamide?

The canonical SMILES for 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[1-hydroxy-3-(hydroxyamino)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]benzamide is Nc1ccc(C#CC#Cc2ccc(C(=O)NC(C(=O)NO)C(O)c3ccc(O)cc3)cc2)cc1.

What is the InChIKey of 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[1-hydroxy-3-(hydroxyamino)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]benzamide?

The InChIKey is WYPQPFTULGRIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5/c27-21-13-7-18(8-14-21)4-2-1-3-17-5-9-20(10-6-17)25(32)28-23(26(33)29-34)24(31)19-11-15-22(30)16-12-19/h5-16,23-24,30-31,34H,27H2,(H,28,32)(H,29,33).

What are the key properties of 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[1-hydroxy-3-(hydroxyamino)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]benzamide?

4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[1-hydroxy-3-(hydroxyamino)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]benzamide has a molecular weight of 455.47 g/mol, XLogP of 1.72, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[1-hydroxy-3-(hydroxyamino)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]benzamide is sourced from PubChem (CID 56928479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).