3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid

C32H25FN2O6 — CID 90298507

About 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid

3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid (PubChem CID 90298507) has the molecular formula C32H25FN2O6 and a molecular weight of 552.56 g/mol. Its IUPAC name is 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid
• PubChem CID: 90298507
• Molecular Formula: C32H25FN2O6
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.17
• IUPAC Name: 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(Oc4c(F)cccc4C(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
• InChI: InChI=1S/C32H25FN2O6/c1-19-28(34-32(38)39-20(2)21-7-4-3-5-8-21)29(41-35-19)24-13-11-22(12-14-24)23-15-17-25(18-16-23)40-30-26(31(36)37)9-6-10-27(30)33/h3-18,20H,1-2H3,(H,34,38)(H,36,37)/t20-/m1/s1
• InChIKey: CRGWSCWUJDOAJX-HXUWFJFHSA-N
• XLogP: 8.26
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid?

The IUPAC name of 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid (CID 90298507) is 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid.

What is the SMILES notation for 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid?

The canonical SMILES for 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid is Cc1noc(-c2ccc(-c3ccc(Oc4c(F)cccc4C(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.

What is the InChIKey of 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid?

The InChIKey is CRGWSCWUJDOAJX-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H25FN2O6/c1-19-28(34-32(38)39-20(2)21-7-4-3-5-8-21)29(41-35-19)24-13-11-22(12-14-24)23-15-17-25(18-16-23)40-30-26(31(36)37)9-6-10-27(30)33/h3-18,20H,1-2H3,(H,34,38)(H,36,37)/t20-/m1/s1.

What are the key properties of 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid?

3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid has a molecular weight of 552.56 g/mol, XLogP of 8.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid is sourced from PubChem (CID 90298507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).