methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(4-chlorophenyl)propanoylamino]ethoxy]phenyl]propanoate

C34H33ClN2O5 — CID 69125692

About methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(4-chlorophenyl)propanoylamino]ethoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(4-chlorophenyl)propanoylamino]ethoxy]phenyl]propanoate (PubChem CID 69125692) has the molecular formula C34H33ClN2O5 and a molecular weight of 585.10 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(4-chlorophenyl)propanoylamino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(4-chlorophenyl)propanoylamino]ethoxy]phenyl]propanoate
• PubChem CID: 69125692
• Molecular Formula: C34H33ClN2O5
• Molecular Weight: 585.10 g/mol
• Exact Mass: 584.21
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(4-chlorophenyl)propanoylamino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCNC(=O)C(C)c2ccc(Cl)cc2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C34H33ClN2O5/c1-23(25-14-16-27(35)17-15-25)33(39)36-20-21-42-28-18-12-24(13-19-28)22-31(34(40)41-2)37-30-11-7-6-10-29(30)32(38)26-8-4-3-5-9-26/h3-19,23,31,37H,20-22H2,1-2H3,(H,36,39)
• InChIKey: WPHDCBGONIUFLU-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.10
LogP ≤ 5	6.07
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-(4-chlorophenyl)propanoylamino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(4-chlorophenyl)propanoylamino]ethoxy]phenyl]propanoate (CID 69125692) is methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(4-chlorophenyl)propanoylamino]ethoxy]phenyl]propanoate.

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

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(4-chlorophenyl)propanoylamino]ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCNC(=O)C(C)c2ccc(Cl)cc2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(4-chlorophenyl)propanoylamino]ethoxy]phenyl]propanoate?

The InChIKey is WPHDCBGONIUFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN2O5/c1-23(25-14-16-27(35)17-15-25)33(39)36-20-21-42-28-18-12-24(13-19-28)22-31(34(40)41-2)37-30-11-7-6-10-29(30)32(38)26-8-4-3-5-9-26/h3-19,23,31,37H,20-22H2,1-2H3,(H,36,39).

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

methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(4-chlorophenyl)propanoylamino]ethoxy]phenyl]propanoate has a molecular weight of 585.10 g/mol, XLogP of 6.07, 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-(4-chlorophenyl)propanoylamino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69125692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).