2-[3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid

C32H35NO5 — CID 22633465

About 2-[3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid

2-[3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 22633465) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is 2-[3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
• PubChem CID: 22633465
• Molecular Formula: C32H35NO5
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.25
• IUPAC Name: 2-[3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
• SMILES: CCCCc1cc(OC(C)(C)C(=O)O)ccc1OCCc1nc(-c2cccc(-c3ccccc3)c2)oc1C
• InChI: InChI=1S/C32H35NO5/c1-5-6-11-25-21-27(38-32(3,4)31(34)35)16-17-29(25)36-19-18-28-22(2)37-30(33-28)26-15-10-14-24(20-26)23-12-8-7-9-13-23/h7-10,12-17,20-21H,5-6,11,18-19H2,1-4H3,(H,34,35)
• InChIKey: GSGLGIDNXXFDAS-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid (CID 22633465) is 2-[3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid is CCCCc1cc(OC(C)(C)C(=O)O)ccc1OCCc1nc(-c2cccc(-c3ccccc3)c2)oc1C.

What is the InChIKey of 2-[3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid?

The InChIKey is GSGLGIDNXXFDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO5/c1-5-6-11-25-21-27(38-32(3,4)31(34)35)16-17-29(25)36-19-18-28-22(2)37-30(33-28)26-15-10-14-24(20-26)23-12-8-7-9-13-23/h7-10,12-17,20-21H,5-6,11,18-19H2,1-4H3,(H,34,35).

What are the key properties of 2-[3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid?

2-[3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 513.63 g/mol, XLogP of 7.52, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-butyl-4-[2-[5-methyl-2-(3-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 22633465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).