methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(3-phenylprop-2-enoyl)anilino]propoxy]phenyl]propanoate

C41H38N2O5 — CID 69127091

About methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(3-phenylprop-2-enoyl)anilino]propoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(3-phenylprop-2-enoyl)anilino]propoxy]phenyl]propanoate (PubChem CID 69127091) has the molecular formula C41H38N2O5 and a molecular weight of 638.76 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(3-phenylprop-2-enoyl)anilino]propoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(3-phenylprop-2-enoyl)anilino]propoxy]phenyl]propanoate
• PubChem CID: 69127091
• Molecular Formula: C41H38N2O5
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.28
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(3-phenylprop-2-enoyl)anilino]propoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCCN(C(=O)C=Cc2ccccc2)c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C41H38N2O5/c1-47-41(46)38(42-37-21-12-11-20-36(37)40(45)33-16-7-3-8-17-33)30-32-22-25-35(26-23-32)48-29-13-28-43(34-18-9-4-10-19-34)39(44)27-24-31-14-5-2-6-15-31/h2-12,14-27,38,42H,13,28-30H2,1H3
• InChIKey: WURJVTISGIRPKG-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	7.63
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(3-phenylprop-2-enoyl)anilino]propoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(3-phenylprop-2-enoyl)anilino]propoxy]phenyl]propanoate (CID 69127091) is methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(3-phenylprop-2-enoyl)anilino]propoxy]phenyl]propanoate.

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

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(3-phenylprop-2-enoyl)anilino]propoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCCN(C(=O)C=Cc2ccccc2)c2ccccc2)cc1)Nc1ccccc1C(=O)c1ccccc1.

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

The InChIKey is WURJVTISGIRPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2O5/c1-47-41(46)38(42-37-21-12-11-20-36(37)40(45)33-16-7-3-8-17-33)30-32-22-25-35(26-23-32)48-29-13-28-43(34-18-9-4-10-19-34)39(44)27-24-31-14-5-2-6-15-31/h2-12,14-27,38,42H,13,28-30H2,1H3.

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

methyl 2-(2-benzoylanilino)-3-[4-[3-[N-(3-phenylprop-2-enoyl)anilino]propoxy]phenyl]propanoate has a molecular weight of 638.76 g/mol, XLogP of 7.63, 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-(3-phenylprop-2-enoyl)anilino]propoxy]phenyl]propanoate is sourced from PubChem (CID 69127091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).