3-[3-[5-(2-hydroxy-2-methylpropyl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid

C23H26N2O5 — CID 129094462

About 3-[3-[5-(2-hydroxy-2-methylpropyl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid

3-[3-[5-(2-hydroxy-2-methylpropyl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid (PubChem CID 129094462) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-[3-[5-(2-hydroxy-2-methylpropyl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[5-(2-hydroxy-2-methylpropyl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
• PubChem CID: 129094462
• Molecular Formula: C23H26N2O5
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.18
• IUPAC Name: 3-[3-[5-(2-hydroxy-2-methylpropyl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
• SMILES: COc1ccc(CC(C)(C)O)cc1-c1cccc(C(CC(=O)O)c2nnc(C)o2)c1
• InChI: InChI=1S/C23H26N2O5/c1-14-24-25-22(30-14)19(12-21(26)27)17-7-5-6-16(11-17)18-10-15(13-23(2,3)28)8-9-20(18)29-4/h5-11,19,28H,12-13H2,1-4H3,(H,26,27)
• InChIKey: FEODRPOXMKQTGA-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(2-hydroxy-2-methylpropyl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?

The IUPAC name of 3-[3-[5-(2-hydroxy-2-methylpropyl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid (CID 129094462) is 3-[3-[5-(2-hydroxy-2-methylpropyl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid.

What is the SMILES notation for 3-[3-[5-(2-hydroxy-2-methylpropyl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?

The canonical SMILES for 3-[3-[5-(2-hydroxy-2-methylpropyl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid is COc1ccc(CC(C)(C)O)cc1-c1cccc(C(CC(=O)O)c2nnc(C)o2)c1.

What is the InChIKey of 3-[3-[5-(2-hydroxy-2-methylpropyl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?

The InChIKey is FEODRPOXMKQTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-14-24-25-22(30-14)19(12-21(26)27)17-7-5-6-16(11-17)18-10-15(13-23(2,3)28)8-9-20(18)29-4/h5-11,19,28H,12-13H2,1-4H3,(H,26,27).

What are the key properties of 3-[3-[5-(2-hydroxy-2-methylpropyl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid?

3-[3-[5-(2-hydroxy-2-methylpropyl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid has a molecular weight of 410.47 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-(2-hydroxy-2-methylpropyl)-2-methoxyphenyl]phenyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid is sourced from PubChem (CID 129094462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).