2-(2-benzoylanilino)-3-[4-[3-[N-(quinoxaline-2-carbonyl)anilino]propoxy]phenyl]propanoic acid

C40H34N4O5 — CID 69126669

About 2-(2-benzoylanilino)-3-[4-[3-[N-(quinoxaline-2-carbonyl)anilino]propoxy]phenyl]propanoic acid

2-(2-benzoylanilino)-3-[4-[3-[N-(quinoxaline-2-carbonyl)anilino]propoxy]phenyl]propanoic acid (PubChem CID 69126669) has the molecular formula C40H34N4O5 and a molecular weight of 650.74 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-[4-[3-[N-(quinoxaline-2-carbonyl)anilino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoylanilino)-3-[4-[3-[N-(quinoxaline-2-carbonyl)anilino]propoxy]phenyl]propanoic acid
• PubChem CID: 69126669
• Molecular Formula: C40H34N4O5
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.25
• IUPAC Name: 2-(2-benzoylanilino)-3-[4-[3-[N-(quinoxaline-2-carbonyl)anilino]propoxy]phenyl]propanoic acid
• SMILES: O=C(c1ccccc1)c1ccccc1NC(Cc1ccc(OCCCN(C(=O)c2cnc3ccccc3n2)c2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C40H34N4O5/c45-38(29-12-3-1-4-13-29)32-16-7-8-17-33(32)42-36(40(47)48)26-28-20-22-31(23-21-28)49-25-11-24-44(30-14-5-2-6-15-30)39(46)37-27-41-34-18-9-10-19-35(34)43-37/h1-10,12-23,27,36,42H,11,24-26H2,(H,47,48)
• InChIKey: YDEJVADLENAARN-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoylanilino)-3-[4-[3-[N-(quinoxaline-2-carbonyl)anilino]propoxy]phenyl]propanoic acid?

The IUPAC name of 2-(2-benzoylanilino)-3-[4-[3-[N-(quinoxaline-2-carbonyl)anilino]propoxy]phenyl]propanoic acid (CID 69126669) is 2-(2-benzoylanilino)-3-[4-[3-[N-(quinoxaline-2-carbonyl)anilino]propoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-(2-benzoylanilino)-3-[4-[3-[N-(quinoxaline-2-carbonyl)anilino]propoxy]phenyl]propanoic acid?

The canonical SMILES for 2-(2-benzoylanilino)-3-[4-[3-[N-(quinoxaline-2-carbonyl)anilino]propoxy]phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1NC(Cc1ccc(OCCCN(C(=O)c2cnc3ccccc3n2)c2ccccc2)cc1)C(=O)O.

What is the InChIKey of 2-(2-benzoylanilino)-3-[4-[3-[N-(quinoxaline-2-carbonyl)anilino]propoxy]phenyl]propanoic acid?

The InChIKey is YDEJVADLENAARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4O5/c45-38(29-12-3-1-4-13-29)32-16-7-8-17-33(32)42-36(40(47)48)26-28-20-22-31(23-21-28)49-25-11-24-44(30-14-5-2-6-15-30)39(46)37-27-41-34-18-9-10-19-35(34)43-37/h1-10,12-23,27,36,42H,11,24-26H2,(H,47,48).

What are the key properties of 2-(2-benzoylanilino)-3-[4-[3-[N-(quinoxaline-2-carbonyl)anilino]propoxy]phenyl]propanoic acid?

2-(2-benzoylanilino)-3-[4-[3-[N-(quinoxaline-2-carbonyl)anilino]propoxy]phenyl]propanoic acid has a molecular weight of 650.74 g/mol, XLogP of 7.08, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoylanilino)-3-[4-[3-[N-(quinoxaline-2-carbonyl)anilino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69126669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).