2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid

C28H25FN2O5 — CID 67368922

About 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid

2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid (PubChem CID 67368922) has the molecular formula C28H25FN2O5 and a molecular weight of 488.52 g/mol. Its IUPAC name is 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
• PubChem CID: 67368922
• Molecular Formula: C28H25FN2O5
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.17
• IUPAC Name: 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
• SMILES: CCOC(=O)N(c1ccccc1F)c1c(C)noc1-c1ccc(-c2ccc(C(C)C(=O)O)cc2)cc1
• InChI: InChI=1S/C28H25FN2O5/c1-4-35-28(34)31(24-8-6-5-7-23(24)29)25-18(3)30-36-26(25)22-15-13-21(14-16-22)20-11-9-19(10-12-20)17(2)27(32)33/h5-17H,4H2,1-3H3,(H,32,33)
• InChIKey: UPZHMCAKRMNFCY-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?

The IUPAC name of 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid (CID 67368922) is 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?

The canonical SMILES for 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid is CCOC(=O)N(c1ccccc1F)c1c(C)noc1-c1ccc(-c2ccc(C(C)C(=O)O)cc2)cc1.

What is the InChIKey of 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?

The InChIKey is UPZHMCAKRMNFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O5/c1-4-35-28(34)31(24-8-6-5-7-23(24)29)25-18(3)30-36-26(25)22-15-13-21(14-16-22)20-11-9-19(10-12-20)17(2)27(32)33/h5-17H,4H2,1-3H3,(H,32,33).

What are the key properties of 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?

2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid has a molecular weight of 488.52 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 67368922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).