methyl 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-2-methoxyanilino)ethoxy]phenyl]propanoate

C36H38N2O6 — CID 69125657

About methyl 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-2-methoxyanilino)ethoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-2-methoxyanilino)ethoxy]phenyl]propanoate (PubChem CID 69125657) has the molecular formula C36H38N2O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-2-methoxyanilino)ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-2-methoxyanilino)ethoxy]phenyl]propanoate
• PubChem CID: 69125657
• Molecular Formula: C36H38N2O6
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.27
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-2-methoxyanilino)ethoxy]phenyl]propanoate
• SMILES: CCCC(=O)N(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1ccccc1OC
• InChI: InChI=1S/C36H38N2O6/c1-4-12-34(39)38(32-17-10-11-18-33(32)42-2)23-24-44-28-21-19-26(20-22-28)25-31(36(41)43-3)37-30-16-9-8-15-29(30)35(40)27-13-6-5-7-14-27/h5-11,13-22,31,37H,4,12,23-25H2,1-3H3
• InChIKey: YBIJCPYZUKYVDO-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-2-methoxyanilino)ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-2-methoxyanilino)ethoxy]phenyl]propanoate (CID 69125657) is methyl 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-2-methoxyanilino)ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-2-methoxyanilino)ethoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-2-methoxyanilino)ethoxy]phenyl]propanoate is CCCC(=O)N(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1ccccc1OC.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-2-methoxyanilino)ethoxy]phenyl]propanoate?

The InChIKey is YBIJCPYZUKYVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O6/c1-4-12-34(39)38(32-17-10-11-18-33(32)42-2)23-24-44-28-21-19-26(20-22-28)25-31(36(41)43-3)37-30-16-9-8-15-29(30)35(40)27-13-6-5-7-14-27/h5-11,13-22,31,37H,4,12,23-25H2,1-3H3.

What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-2-methoxyanilino)ethoxy]phenyl]propanoate?

methyl 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-2-methoxyanilino)ethoxy]phenyl]propanoate has a molecular weight of 594.71 g/mol, XLogP of 6.33, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-2-methoxyanilino)ethoxy]phenyl]propanoate is sourced from PubChem (CID 69125657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).