4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid

C30H32N6O6 — CID 157326985

About 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid

4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 157326985) has the molecular formula C30H32N6O6 and a molecular weight of 572.62 g/mol. Its IUPAC name is 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid
• PubChem CID: 157326985
• Molecular Formula: C30H32N6O6
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.24
• IUPAC Name: 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(Nc2nc(NCCOCCOCCCC(=O)c3ccccc3)nc(Nc3ccc(O)cc3)n2)cc1
• InChI: InChI=1S/C30H32N6O6/c37-25-14-12-24(13-15-25)33-30-35-28(34-29(36-30)32-23-10-8-22(9-11-23)27(39)40)31-16-18-42-20-19-41-17-4-7-26(38)21-5-2-1-3-6-21/h1-3,5-6,8-15,37H,4,7,16-20H2,(H,39,40)(H3,31,32,33,34,35,36)
• InChIKey: SQPIFXZFEQAHEV-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 167.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid?

The IUPAC name of 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid (CID 157326985) is 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid.

What is the SMILES notation for 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid?

The canonical SMILES for 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nc(NCCOCCOCCCC(=O)c3ccccc3)nc(Nc3ccc(O)cc3)n2)cc1.

What is the InChIKey of 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid?

The InChIKey is SQPIFXZFEQAHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O6/c37-25-14-12-24(13-15-25)33-30-35-28(34-29(36-30)32-23-10-8-22(9-11-23)27(39)40)31-16-18-42-20-19-41-17-4-7-26(38)21-5-2-1-3-6-21/h1-3,5-6,8-15,37H,4,7,16-20H2,(H,39,40)(H3,31,32,33,34,35,36).

What are the key properties of 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid?

4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 572.62 g/mol, XLogP of 4.87, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-hydroxyanilino)-6-[2-[2-(4-oxo-4-phenylbutoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 157326985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).