[4-[3-(2,3-dimethylphenyl)-4-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,2-oxazol-5-yl]phenyl] 2,2,2-trifluoroacetate

C31H29F3N2O4 — CID 67983491

About [4-[3-(2,3-dimethylphenyl)-4-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,2-oxazol-5-yl]phenyl] 2,2,2-trifluoroacetate

[4-[3-(2,3-dimethylphenyl)-4-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,2-oxazol-5-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 67983491) has the molecular formula C31H29F3N2O4 and a molecular weight of 550.58 g/mol. Its IUPAC name is [4-[3-(2,3-dimethylphenyl)-4-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,2-oxazol-5-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[3-(2,3-dimethylphenyl)-4-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,2-oxazol-5-yl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 67983491
• Molecular Formula: C31H29F3N2O4
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.21
• IUPAC Name: [4-[3-(2,3-dimethylphenyl)-4-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,2-oxazol-5-yl]phenyl] 2,2,2-trifluoroacetate
• SMILES: CCCN1CC(Oc2ccc(-c3c(-c4cccc(C)c4C)noc3-c3ccc(OC(=O)C(F)(F)F)cc3)cc2)C1
• InChI: InChI=1S/C31H29F3N2O4/c1-4-16-36-17-25(18-36)38-23-12-8-21(9-13-23)27-28(26-7-5-6-19(2)20(26)3)35-40-29(27)22-10-14-24(15-11-22)39-30(37)31(32,33)34/h5-15,25H,4,16-18H2,1-3H3
• InChIKey: ISMBREMQWFXKKU-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 64.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,3-dimethylphenyl)-4-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,2-oxazol-5-yl]phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[3-(2,3-dimethylphenyl)-4-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,2-oxazol-5-yl]phenyl] 2,2,2-trifluoroacetate (CID 67983491) is [4-[3-(2,3-dimethylphenyl)-4-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,2-oxazol-5-yl]phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[3-(2,3-dimethylphenyl)-4-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,2-oxazol-5-yl]phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[3-(2,3-dimethylphenyl)-4-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,2-oxazol-5-yl]phenyl] 2,2,2-trifluoroacetate is CCCN1CC(Oc2ccc(-c3c(-c4cccc(C)c4C)noc3-c3ccc(OC(=O)C(F)(F)F)cc3)cc2)C1.

What is the InChIKey of [4-[3-(2,3-dimethylphenyl)-4-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,2-oxazol-5-yl]phenyl] 2,2,2-trifluoroacetate?

The InChIKey is ISMBREMQWFXKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O4/c1-4-16-36-17-25(18-36)38-23-12-8-21(9-13-23)27-28(26-7-5-6-19(2)20(26)3)35-40-29(27)22-10-14-24(15-11-22)39-30(37)31(32,33)34/h5-15,25H,4,16-18H2,1-3H3.

What are the key properties of [4-[3-(2,3-dimethylphenyl)-4-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,2-oxazol-5-yl]phenyl] 2,2,2-trifluoroacetate?

[4-[3-(2,3-dimethylphenyl)-4-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,2-oxazol-5-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 550.58 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(2,3-dimethylphenyl)-4-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,2-oxazol-5-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67983491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).