3-cyclopropylsulfanyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-phenyl-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid

C29H26FNO5S — CID 126589559

About 3-cyclopropylsulfanyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-phenyl-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid

3-cyclopropylsulfanyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-phenyl-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 126589559) has the molecular formula C29H26FNO5S and a molecular weight of 519.59 g/mol. Its IUPAC name is 3-cyclopropylsulfanyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-phenyl-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropylsulfanyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-phenyl-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 126589559
• Molecular Formula: C29H26FNO5S
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.15
• IUPAC Name: 3-cyclopropylsulfanyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-phenyl-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(F)c(-c2onc(COc3cccc(C(CC(=O)O)SC4CC4)c3)c2-c2ccccc2)c1
• InChI: InChI=1S/C29H26FNO5S/c1-34-20-10-13-24(30)23(15-20)29-28(18-6-3-2-4-7-18)25(31-36-29)17-35-21-9-5-8-19(14-21)26(16-27(32)33)37-22-11-12-22/h2-10,13-15,22,26H,11-12,16-17H2,1H3,(H,32,33)
• InChIKey: CMWHZVKZVHMXEN-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropylsulfanyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-phenyl-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-cyclopropylsulfanyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-phenyl-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid (CID 126589559) is 3-cyclopropylsulfanyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-phenyl-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-cyclopropylsulfanyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-phenyl-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-cyclopropylsulfanyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-phenyl-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2onc(COc3cccc(C(CC(=O)O)SC4CC4)c3)c2-c2ccccc2)c1.

What is the InChIKey of 3-cyclopropylsulfanyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-phenyl-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid?

The InChIKey is CMWHZVKZVHMXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO5S/c1-34-20-10-13-24(30)23(15-20)29-28(18-6-3-2-4-7-18)25(31-36-29)17-35-21-9-5-8-19(14-21)26(16-27(32)33)37-22-11-12-22/h2-10,13-15,22,26H,11-12,16-17H2,1H3,(H,32,33).

What are the key properties of 3-cyclopropylsulfanyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-phenyl-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid?

3-cyclopropylsulfanyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-phenyl-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid has a molecular weight of 519.59 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropylsulfanyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-phenyl-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 126589559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).