methyl 2-(2-benzoylanilino)-3-[4-[3-(N-butanoyl-4-chloroanilino)propoxy]phenyl]propanoate

C36H37ClN2O5 — CID 69128256

About methyl 2-(2-benzoylanilino)-3-[4-[3-(N-butanoyl-4-chloroanilino)propoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[3-(N-butanoyl-4-chloroanilino)propoxy]phenyl]propanoate (PubChem CID 69128256) has the molecular formula C36H37ClN2O5 and a molecular weight of 613.15 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[3-(N-butanoyl-4-chloroanilino)propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[3-(N-butanoyl-4-chloroanilino)propoxy]phenyl]propanoate
• PubChem CID: 69128256
• Molecular Formula: C36H37ClN2O5
• Molecular Weight: 613.15 g/mol
• Exact Mass: 612.24
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[3-(N-butanoyl-4-chloroanilino)propoxy]phenyl]propanoate
• SMILES: CCCC(=O)N(CCCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C36H37ClN2O5/c1-3-10-34(40)39(29-19-17-28(37)18-20-29)23-9-24-44-30-21-15-26(16-22-30)25-33(36(42)43-2)38-32-14-8-7-13-31(32)35(41)27-11-5-4-6-12-27/h4-8,11-22,33,38H,3,9-10,23-25H2,1-2H3
• InChIKey: OORAGAAGBOAKNA-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.15
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
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-[3-(N-butanoyl-4-chloroanilino)propoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[3-(N-butanoyl-4-chloroanilino)propoxy]phenyl]propanoate (CID 69128256) is methyl 2-(2-benzoylanilino)-3-[4-[3-(N-butanoyl-4-chloroanilino)propoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[3-(N-butanoyl-4-chloroanilino)propoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[3-(N-butanoyl-4-chloroanilino)propoxy]phenyl]propanoate is CCCC(=O)N(CCCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)OC)cc1)c1ccc(Cl)cc1.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[3-(N-butanoyl-4-chloroanilino)propoxy]phenyl]propanoate?

The InChIKey is OORAGAAGBOAKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN2O5/c1-3-10-34(40)39(29-19-17-28(37)18-20-29)23-9-24-44-30-21-15-26(16-22-30)25-33(36(42)43-2)38-32-14-8-7-13-31(32)35(41)27-11-5-4-6-12-27/h4-8,11-22,33,38H,3,9-10,23-25H2,1-2H3.

What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[3-(N-butanoyl-4-chloroanilino)propoxy]phenyl]propanoate?

methyl 2-(2-benzoylanilino)-3-[4-[3-(N-butanoyl-4-chloroanilino)propoxy]phenyl]propanoate has a molecular weight of 613.15 g/mol, XLogP of 7.37, 15 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-[3-(N-butanoyl-4-chloroanilino)propoxy]phenyl]propanoate is sourced from PubChem (CID 69128256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).