methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate

C39H36N2O5 — CID 69126924

About methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate (PubChem CID 69126924) has the molecular formula C39H36N2O5 and a molecular weight of 612.73 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate
• PubChem CID: 69126924
• Molecular Formula: C39H36N2O5
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.26
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCNC(=O)Cc2ccccc2-c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C39H36N2O5/c1-45-39(44)36(41-35-19-11-10-18-34(35)38(43)30-14-6-3-7-15-30)26-28-20-22-32(23-21-28)46-25-24-40-37(42)27-31-16-8-9-17-33(31)29-12-4-2-5-13-29/h2-23,36,41H,24-27H2,1H3,(H,40,42)
• InChIKey: ZMQUJGVWLQSXRA-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate (CID 69126924) is methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCNC(=O)Cc2ccccc2-c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate?

The InChIKey is ZMQUJGVWLQSXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O5/c1-45-39(44)36(41-35-19-11-10-18-34(35)38(43)30-14-6-3-7-15-30)26-28-20-22-32(23-21-28)46-25-24-40-37(42)27-31-16-8-9-17-33(31)29-12-4-2-5-13-29/h2-23,36,41H,24-27H2,1H3,(H,40,42).

What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate?

methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate has a molecular weight of 612.73 g/mol, XLogP of 6.52, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(2-phenylphenyl)acetyl]amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69126924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).