methyl 2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate

C35H32N2O5 — CID 70229751

About methyl 2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate (PubChem CID 70229751) has the molecular formula C35H32N2O5 and a molecular weight of 560.65 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
• PubChem CID: 70229751
• Molecular Formula: C35H32N2O5
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.23
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C35H32N2O5/c1-24-30(37-34(42-24)27-13-7-4-8-14-27)21-22-41-28-19-17-25(18-20-28)23-32(35(39)40-2)36-31-16-10-9-15-29(31)33(38)26-11-5-3-6-12-26/h3-20,32,36H,21-23H2,1-2H3
• InChIKey: XRJTWUGNCHAXAJ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate (CID 70229751) is methyl 2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate?

The InChIKey is XRJTWUGNCHAXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O5/c1-24-30(37-34(42-24)27-13-7-4-8-14-27)21-22-41-28-19-17-25(18-20-28)23-32(35(39)40-2)36-31-16-10-9-15-29(31)33(38)26-11-5-3-6-12-26/h3-20,32,36H,21-23H2,1-2H3.

What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate?

methyl 2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate has a molecular weight of 560.65 g/mol, XLogP of 6.70, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 70229751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).