2-(2-benzoylanilino)-3-[4-[2-(2-methoxy-N-prop-2-enoylanilino)ethoxy]phenyl]propanoic acid

C34H32N2O6 — CID 69127734

About 2-(2-benzoylanilino)-3-[4-[2-(2-methoxy-N-prop-2-enoylanilino)ethoxy]phenyl]propanoic acid

2-(2-benzoylanilino)-3-[4-[2-(2-methoxy-N-prop-2-enoylanilino)ethoxy]phenyl]propanoic acid (PubChem CID 69127734) has the molecular formula C34H32N2O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-[4-[2-(2-methoxy-N-prop-2-enoylanilino)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-benzoylanilino)-3-[4-[2-(2-methoxy-N-prop-2-enoylanilino)ethoxy]phenyl]propanoic acid
• PubChem CID: 69127734
• Molecular Formula: C34H32N2O6
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.23
• IUPAC Name: 2-(2-benzoylanilino)-3-[4-[2-(2-methoxy-N-prop-2-enoylanilino)ethoxy]phenyl]propanoic acid
• SMILES: C=CC(=O)N(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1OC
• InChI: InChI=1S/C34H32N2O6/c1-3-32(37)36(30-15-9-10-16-31(30)41-2)21-22-42-26-19-17-24(18-20-26)23-29(34(39)40)35-28-14-8-7-13-27(28)33(38)25-11-5-4-6-12-25/h3-20,29,35H,1,21-23H2,2H3,(H,39,40)
• InChIKey: FHVOWCWWHPITMO-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	5.63
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoylanilino)-3-[4-[2-(2-methoxy-N-prop-2-enoylanilino)ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-(2-benzoylanilino)-3-[4-[2-(2-methoxy-N-prop-2-enoylanilino)ethoxy]phenyl]propanoic acid (CID 69127734) is 2-(2-benzoylanilino)-3-[4-[2-(2-methoxy-N-prop-2-enoylanilino)ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-(2-benzoylanilino)-3-[4-[2-(2-methoxy-N-prop-2-enoylanilino)ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-(2-benzoylanilino)-3-[4-[2-(2-methoxy-N-prop-2-enoylanilino)ethoxy]phenyl]propanoic acid is C=CC(=O)N(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1OC.

What is the InChIKey of 2-(2-benzoylanilino)-3-[4-[2-(2-methoxy-N-prop-2-enoylanilino)ethoxy]phenyl]propanoic acid?

The InChIKey is FHVOWCWWHPITMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O6/c1-3-32(37)36(30-15-9-10-16-31(30)41-2)21-22-42-26-19-17-24(18-20-26)23-29(34(39)40)35-28-14-8-7-13-27(28)33(38)25-11-5-4-6-12-25/h3-20,29,35H,1,21-23H2,2H3,(H,39,40).

What are the key properties of 2-(2-benzoylanilino)-3-[4-[2-(2-methoxy-N-prop-2-enoylanilino)ethoxy]phenyl]propanoic acid?

2-(2-benzoylanilino)-3-[4-[2-(2-methoxy-N-prop-2-enoylanilino)ethoxy]phenyl]propanoic acid has a molecular weight of 564.64 g/mol, XLogP of 5.63, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-benzoylanilino)-3-[4-[2-(2-methoxy-N-prop-2-enoylanilino)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69127734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).