methyl 2-(2-benzoylanilino)-3-[4-[2-[4-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoate

C36H38N2O5 — CID 69126460

About methyl 2-(2-benzoylanilino)-3-[4-[2-[4-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[2-[4-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoate (PubChem CID 69126460) has the molecular formula C36H38N2O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-[4-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[4-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoate
• PubChem CID: 69126460
• Molecular Formula: C36H38N2O5
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.28
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[4-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCN(C(=O)C(C)C)c2ccc(C)cc2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C36H38N2O5/c1-25(2)35(40)38(29-18-14-26(3)15-19-29)22-23-43-30-20-16-27(17-21-30)24-33(36(41)42-4)37-32-13-9-8-12-31(32)34(39)28-10-6-5-7-11-28/h5-21,25,33,37H,22-24H2,1-4H3
• InChIKey: YPGSDKDBSZWOOJ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[4-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoate (CID 69126460) is methyl 2-(2-benzoylanilino)-3-[4-[2-[4-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoate.

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

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-[4-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCN(C(=O)C(C)C)c2ccc(C)cc2)cc1)Nc1ccccc1C(=O)c1ccccc1.

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

The InChIKey is YPGSDKDBSZWOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O5/c1-25(2)35(40)38(29-18-14-26(3)15-19-29)22-23-43-30-20-16-27(17-21-30)24-33(36(41)42-4)37-32-13-9-8-12-31(32)34(39)28-10-6-5-7-11-28/h5-21,25,33,37H,22-24H2,1-4H3.

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

methyl 2-(2-benzoylanilino)-3-[4-[2-[4-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoate has a molecular weight of 578.71 g/mol, XLogP of 6.49, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-benzoylanilino)-3-[4-[2-[4-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69126460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).