2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid

C26H24N2O4 — CID 22712164

About 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid

2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid (PubChem CID 22712164) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid
• PubChem CID: 22712164
• Molecular Formula: C26H24N2O4
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.17
• IUPAC Name: 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(NCc2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C26H24N2O4/c1-18-24(28-25(32-18)19-7-3-2-4-8-19)15-16-31-22-13-11-21(12-14-22)27-17-20-9-5-6-10-23(20)26(29)30/h2-14,27H,15-17H2,1H3,(H,29,30)
• InChIKey: SRTDARYVIGHLFQ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 84.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid?

The IUPAC name of 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid (CID 22712164) is 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid.

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

The canonical SMILES for 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(NCc2ccccc2C(=O)O)cc1.

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

The InChIKey is SRTDARYVIGHLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-18-24(28-25(32-18)19-7-3-2-4-8-19)15-16-31-22-13-11-21(12-14-22)27-17-20-9-5-6-10-23(20)26(29)30/h2-14,27H,15-17H2,1H3,(H,29,30).

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

2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid has a molecular weight of 428.49 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid is sourced from PubChem (CID 22712164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).