2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoic acid

C24H23F3N2O5 — CID 67231800

About 2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoic acid

2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoic acid (PubChem CID 67231800) has the molecular formula C24H23F3N2O5 and a molecular weight of 476.45 g/mol. Its IUPAC name is 2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoic acid.

Molecular Properties

• Compound Name: 2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoic acid
• PubChem CID: 67231800
• Molecular Formula: C24H23F3N2O5
• Molecular Weight: 476.45 g/mol
• Exact Mass: 476.16
• IUPAC Name: 2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoic acid
• SMILES: CC(=CC(C)Oc1ccc(-c2nc(-c3ccc(OC(C)C)c(C(F)(F)F)c3)no2)cc1)C(=O)O
• InChI: InChI=1S/C24H23F3N2O5/c1-13(2)32-20-10-7-17(12-19(20)24(25,26)27)21-28-22(34-29-21)16-5-8-18(9-6-16)33-15(4)11-14(3)23(30)31/h5-13,15H,1-4H3,(H,30,31)
• InChIKey: LFSMAICVOZOAKA-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 94.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.45
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoic acid?

The IUPAC name of 2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoic acid (CID 67231800) is 2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoic acid.

What is the SMILES notation for 2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoic acid?

The canonical SMILES for 2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoic acid is CC(=CC(C)Oc1ccc(-c2nc(-c3ccc(OC(C)C)c(C(F)(F)F)c3)no2)cc1)C(=O)O.

What is the InChIKey of 2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoic acid?

The InChIKey is LFSMAICVOZOAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O5/c1-13(2)32-20-10-7-17(12-19(20)24(25,26)27)21-28-22(34-29-21)16-5-8-18(9-6-16)33-15(4)11-14(3)23(30)31/h5-13,15H,1-4H3,(H,30,31).

What are the key properties of 2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoic acid?

2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoic acid has a molecular weight of 476.45 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenoxy]pent-2-enoic acid is sourced from PubChem (CID 67231800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).