2-(3,4-dimethylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid

C34H33NO5S — CID 10281381

About 2-(3,4-dimethylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid

2-(3,4-dimethylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10281381) has the molecular formula C34H33NO5S and a molecular weight of 567.71 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(3,4-dimethylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 10281381
• Molecular Formula: C34H33NO5S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.21
• IUPAC Name: 2-(3,4-dimethylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• SMILES: Cc1ccc(OC(C)(Cc2ccc(OCCc3nc(-c4ccc(-c5cccs5)cc4)oc3C)cc2)C(=O)O)cc1C
• InChI: InChI=1S/C34H33NO5S/c1-22-7-14-29(20-23(22)2)40-34(4,33(36)37)21-25-8-15-28(16-9-25)38-18-17-30-24(3)39-32(35-30)27-12-10-26(11-13-27)31-6-5-19-41-31/h5-16,19-20H,17-18,21H2,1-4H3,(H,36,37)
• InChIKey: XCMWTYWPVHKIAX-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(3,4-dimethylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (CID 10281381) is 2-(3,4-dimethylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 2-(3,4-dimethylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1ccc(OC(C)(Cc2ccc(OCCc3nc(-c4ccc(-c5cccs5)cc4)oc3C)cc2)C(=O)O)cc1C.

What is the InChIKey of 2-(3,4-dimethylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

The InChIKey is XCMWTYWPVHKIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO5S/c1-22-7-14-29(20-23(22)2)40-34(4,33(36)37)21-25-8-15-28(16-9-25)38-18-17-30-24(3)39-32(35-30)27-12-10-26(11-13-27)31-6-5-19-41-31/h5-16,19-20H,17-18,21H2,1-4H3,(H,36,37).

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

2-(3,4-dimethylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 567.71 g/mol, XLogP of 8.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10281381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).