1-[[3-(4-propylphenyl)-4H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C26H25F3N2O6 — CID 53235404

About 1-[[3-(4-propylphenyl)-4H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

1-[[3-(4-propylphenyl)-4H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 53235404) has the molecular formula C26H25F3N2O6 and a molecular weight of 518.49 g/mol. Its IUPAC name is 1-[[3-(4-propylphenyl)-4H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[3-(4-propylphenyl)-4H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 53235404
• Molecular Formula: C26H25F3N2O6
• Molecular Weight: 518.49 g/mol
• Exact Mass: 518.17
• IUPAC Name: 1-[[3-(4-propylphenyl)-4H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCc1ccc(-c2onc3c2COc2cc(CN4CC(C(=O)O)C4)ccc2-3)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H24N2O4.C2HF3O2/c1-2-3-15-4-7-17(8-5-15)23-20-14-29-21-10-16(6-9-19(21)22(20)25-30-23)11-26-12-18(13-26)24(27)28;3-2(4,5)1(6)7/h4-10,18H,2-3,11-14H2,1H3,(H,27,28);(H,6,7)
• InChIKey: CXWCOVPHJASRIN-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-propylphenyl)-4H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[[3-(4-propylphenyl)-4H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 53235404) is 1-[[3-(4-propylphenyl)-4H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[[3-(4-propylphenyl)-4H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[[3-(4-propylphenyl)-4H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCCc1ccc(-c2onc3c2COc2cc(CN4CC(C(=O)O)C4)ccc2-3)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[[3-(4-propylphenyl)-4H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is CXWCOVPHJASRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4.C2HF3O2/c1-2-3-15-4-7-17(8-5-15)23-20-14-29-21-10-16(6-9-19(21)22(20)25-30-23)11-26-12-18(13-26)24(27)28;3-2(4,5)1(6)7/h4-10,18H,2-3,11-14H2,1H3,(H,27,28);(H,6,7).

What are the key properties of 1-[[3-(4-propylphenyl)-4H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

1-[[3-(4-propylphenyl)-4H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 518.49 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(4-propylphenyl)-4H-chromeno[4,3-c][1,2]oxazol-7-yl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53235404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).