2-(2-benzoylanilino)-3-[4-[3-[2-fluoro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid

C35H33FN2O5 — CID 69126932

About 2-(2-benzoylanilino)-3-[4-[3-[2-fluoro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid

2-(2-benzoylanilino)-3-[4-[3-[2-fluoro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid (PubChem CID 69126932) has the molecular formula C35H33FN2O5 and a molecular weight of 580.66 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-[4-[3-[2-fluoro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoylanilino)-3-[4-[3-[2-fluoro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid
• PubChem CID: 69126932
• Molecular Formula: C35H33FN2O5
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.24
• IUPAC Name: 2-(2-benzoylanilino)-3-[4-[3-[2-fluoro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid
• SMILES: C=C(C)C(=O)N(CCCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1F
• InChI: InChI=1S/C35H33FN2O5/c1-24(2)34(40)38(32-16-9-7-14-29(32)36)21-10-22-43-27-19-17-25(18-20-27)23-31(35(41)42)37-30-15-8-6-13-28(30)33(39)26-11-4-3-5-12-26/h3-9,11-20,31,37H,1,10,21-23H2,2H3,(H,41,42)
• InChIKey: BAPJFPCIXASHSQ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(2-benzoylanilino)-3-[4-[3-[2-fluoro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid (CID 69126932) is 2-(2-benzoylanilino)-3-[4-[3-[2-fluoro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-(2-benzoylanilino)-3-[4-[3-[2-fluoro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid is C=C(C)C(=O)N(CCCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1F.

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

The InChIKey is BAPJFPCIXASHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN2O5/c1-24(2)34(40)38(32-16-9-7-14-29(32)36)21-10-22-43-27-19-17-25(18-20-27)23-31(35(41)42)37-30-15-8-6-13-28(30)33(39)26-11-4-3-5-12-26/h3-9,11-20,31,37H,1,10,21-23H2,2H3,(H,41,42).

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

2-(2-benzoylanilino)-3-[4-[3-[2-fluoro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid has a molecular weight of 580.66 g/mol, XLogP of 6.54, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoylanilino)-3-[4-[3-[2-fluoro-N-(2-methylprop-2-enoyl)anilino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69126932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).