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

C35H35ClN2O5 — CID 69126772

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

methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]ethoxy]phenyl]propanoate (PubChem CID 69126772) has the molecular formula C35H35ClN2O5 and a molecular weight of 599.13 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]ethoxy]phenyl]propanoate
• PubChem CID: 69126772
• Molecular Formula: C35H35ClN2O5
• Molecular Weight: 599.13 g/mol
• Exact Mass: 598.22
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCNC(=O)C(C)(C)c2cccc(Cl)c2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C35H35ClN2O5/c1-35(2,26-12-9-13-27(36)23-26)34(41)37-20-21-43-28-18-16-24(17-19-28)22-31(33(40)42-3)38-30-15-8-7-14-29(30)32(39)25-10-5-4-6-11-25/h4-19,23,31,38H,20-22H2,1-3H3,(H,37,41)
• InChIKey: RZYCUIQQNKKKHK-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.13
LogP ≤ 5	6.24
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-(3-chlorophenyl)-2-methylpropanoyl]amino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]ethoxy]phenyl]propanoate (CID 69126772) is methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]ethoxy]phenyl]propanoate.

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

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCNC(=O)C(C)(C)c2cccc(Cl)c2)cc1)Nc1ccccc1C(=O)c1ccccc1.

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

The InChIKey is RZYCUIQQNKKKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN2O5/c1-35(2,26-12-9-13-27(36)23-26)34(41)37-20-21-43-28-18-16-24(17-19-28)22-31(33(40)42-3)38-30-15-8-7-14-29(30)32(39)25-10-5-4-6-11-25/h4-19,23,31,38H,20-22H2,1-3H3,(H,37,41).

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

methyl 2-(2-benzoylanilino)-3-[4-[2-[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]ethoxy]phenyl]propanoate has a molecular weight of 599.13 g/mol, XLogP of 6.24, 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-(3-chlorophenyl)-2-methylpropanoyl]amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69126772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).