2-methyl-3-[4-[2-[5-methyl-2-[4-[(1E,3Z)-4-methylsulfanylbuta-1,3-dienyl]phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid

C33H33NO5S — CID 142117120

About 2-methyl-3-[4-[2-[5-methyl-2-[4-[(1E,3Z)-4-methylsulfanylbuta-1,3-dienyl]phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid

2-methyl-3-[4-[2-[5-methyl-2-[4-[(1E,3Z)-4-methylsulfanylbuta-1,3-dienyl]phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid (PubChem CID 142117120) has the molecular formula C33H33NO5S and a molecular weight of 555.70 g/mol. Its IUPAC name is 2-methyl-3-[4-[2-[5-methyl-2-[4-[(1E,3Z)-4-methylsulfanylbuta-1,3-dienyl]phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid.

Molecular Properties

• Compound Name: 2-methyl-3-[4-[2-[5-methyl-2-[4-[(1E,3Z)-4-methylsulfanylbuta-1,3-dienyl]phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid
• PubChem CID: 142117120
• Molecular Formula: C33H33NO5S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.21
• IUPAC Name: 2-methyl-3-[4-[2-[5-methyl-2-[4-[(1E,3Z)-4-methylsulfanylbuta-1,3-dienyl]phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid
• SMILES: CS/C=C\C=C\c1ccc(-c2nc(CCOc3ccc(CC(C)(Oc4ccccc4)C(=O)O)cc3)c(C)o2)cc1
• InChI: InChI=1S/C33H33NO5S/c1-24-30(34-31(38-24)27-16-12-25(13-17-27)9-7-8-22-40-3)20-21-37-28-18-14-26(15-19-28)23-33(2,32(35)36)39-29-10-5-4-6-11-29/h4-19,22H,20-21,23H2,1-3H3,(H,35,36)/b9-7+,22-8-
• InChIKey: XVVRDPUDNNCXNY-TWWYUYJXSA-N
• XLogP: 7.63
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[2-[5-methyl-2-[4-[(1E,3Z)-4-methylsulfanylbuta-1,3-dienyl]phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid?

The IUPAC name of 2-methyl-3-[4-[2-[5-methyl-2-[4-[(1E,3Z)-4-methylsulfanylbuta-1,3-dienyl]phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid (CID 142117120) is 2-methyl-3-[4-[2-[5-methyl-2-[4-[(1E,3Z)-4-methylsulfanylbuta-1,3-dienyl]phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid.

What is the SMILES notation for 2-methyl-3-[4-[2-[5-methyl-2-[4-[(1E,3Z)-4-methylsulfanylbuta-1,3-dienyl]phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid?

The canonical SMILES for 2-methyl-3-[4-[2-[5-methyl-2-[4-[(1E,3Z)-4-methylsulfanylbuta-1,3-dienyl]phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid is CS/C=C\C=C\c1ccc(-c2nc(CCOc3ccc(CC(C)(Oc4ccccc4)C(=O)O)cc3)c(C)o2)cc1.

What is the InChIKey of 2-methyl-3-[4-[2-[5-methyl-2-[4-[(1E,3Z)-4-methylsulfanylbuta-1,3-dienyl]phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid?

The InChIKey is XVVRDPUDNNCXNY-TWWYUYJXSA-N. The full InChI is InChI=1S/C33H33NO5S/c1-24-30(34-31(38-24)27-16-12-25(13-17-27)9-7-8-22-40-3)20-21-37-28-18-14-26(15-19-28)23-33(2,32(35)36)39-29-10-5-4-6-11-29/h4-19,22H,20-21,23H2,1-3H3,(H,35,36)/b9-7+,22-8-.

What are the key properties of 2-methyl-3-[4-[2-[5-methyl-2-[4-[(1E,3Z)-4-methylsulfanylbuta-1,3-dienyl]phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid?

2-methyl-3-[4-[2-[5-methyl-2-[4-[(1E,3Z)-4-methylsulfanylbuta-1,3-dienyl]phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid has a molecular weight of 555.70 g/mol, XLogP of 7.63, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[4-[2-[5-methyl-2-[4-[(1E,3Z)-4-methylsulfanylbuta-1,3-dienyl]phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]-2-phenoxypropanoic acid is sourced from PubChem (CID 142117120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).