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

C32H27FN2O4 — CID 10481847

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

2-[[N-(3-fluorophenyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid (PubChem CID 10481847) has the molecular formula C32H27FN2O4 and a molecular weight of 522.58 g/mol. Its IUPAC name is 2-[[N-(3-fluorophenyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[N-(3-fluorophenyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid
• PubChem CID: 10481847
• Molecular Formula: C32H27FN2O4
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.20
• IUPAC Name: 2-[[N-(3-fluorophenyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(N(Cc2ccccc2C(=O)O)c2cccc(F)c2)cc1
• InChI: InChI=1S/C32H27FN2O4/c1-22-30(34-31(39-22)23-8-3-2-4-9-23)18-19-38-28-16-14-26(15-17-28)35(27-12-7-11-25(33)20-27)21-24-10-5-6-13-29(24)32(36)37/h2-17,20H,18-19,21H2,1H3,(H,36,37)
• InChIKey: KSVJDMAWFOLXDA-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[N-(3-fluorophenyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid (CID 10481847) is 2-[[N-(3-fluorophenyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid.

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

The canonical SMILES for 2-[[N-(3-fluorophenyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(N(Cc2ccccc2C(=O)O)c2cccc(F)c2)cc1.

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

The InChIKey is KSVJDMAWFOLXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN2O4/c1-22-30(34-31(39-22)23-8-3-2-4-9-23)18-19-38-28-16-14-26(15-17-28)35(27-12-7-11-25(33)20-27)21-24-10-5-6-13-29(24)32(36)37/h2-17,20H,18-19,21H2,1H3,(H,36,37).

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

2-[[N-(3-fluorophenyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid has a molecular weight of 522.58 g/mol, XLogP of 7.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-(3-fluorophenyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]anilino]methyl]benzoic acid is sourced from PubChem (CID 10481847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).