methyl 2-(2-benzoylanilino)-3-[4-[2-(2-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoate

C38H36N2O5 — CID 69127706

About methyl 2-(2-benzoylanilino)-3-[4-[2-(2-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[2-(2-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoate (PubChem CID 69127706) has the molecular formula C38H36N2O5 and a molecular weight of 600.72 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-(2-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[2-(2-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoate
• PubChem CID: 69127706
• Molecular Formula: C38H36N2O5
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.26
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[2-(2-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCNC(=O)C(C)c2cccc3ccccc23)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C38H36N2O5/c1-26(31-17-10-14-28-11-6-7-15-32(28)31)37(42)39-23-24-45-30-21-19-27(20-22-30)25-35(38(43)44-2)40-34-18-9-8-16-33(34)36(41)29-12-4-3-5-13-29/h3-22,26,35,40H,23-25H2,1-2H3,(H,39,42)
• InChIKey: BBCAWAPJFVPVAJ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	6.57
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-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-(2-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoate (CID 69127706) is methyl 2-(2-benzoylanilino)-3-[4-[2-(2-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[2-(2-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-(2-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCNC(=O)C(C)c2cccc3ccccc23)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[2-(2-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoate?

The InChIKey is BBCAWAPJFVPVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O5/c1-26(31-17-10-14-28-11-6-7-15-32(28)31)37(42)39-23-24-45-30-21-19-27(20-22-30)25-35(38(43)44-2)40-34-18-9-8-16-33(34)36(41)29-12-4-3-5-13-29/h3-22,26,35,40H,23-25H2,1-2H3,(H,39,42).

What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[2-(2-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoate?

methyl 2-(2-benzoylanilino)-3-[4-[2-(2-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoate has a molecular weight of 600.72 g/mol, XLogP of 6.57, 13 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-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoate is sourced from PubChem (CID 69127706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).