2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid

C25H23F3N2O8 — CID 67762142

About 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid

2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid (PubChem CID 67762142) has the molecular formula C25H23F3N2O8 and a molecular weight of 536.46 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid
• PubChem CID: 67762142
• Molecular Formula: C25H23F3N2O8
• Molecular Weight: 536.46 g/mol
• Exact Mass: 536.14
• IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid
• SMILES: CCOC(=O)COc1cccc(Cn2nc(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2OCC(=O)O)c1
• InChI: InChI=1S/C25H23F3N2O8/c1-2-34-22(33)13-35-17-5-3-4-16(8-17)11-30-24(36-12-21(31)32)18(23(29-30)25(26,27)28)9-15-6-7-19-20(10-15)38-14-37-19/h3-8,10H,2,9,11-14H2,1H3,(H,31,32)
• InChIKey: VLRDLVGJNMOMNL-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 118.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid?

The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid (CID 67762142) is 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid.

What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid?

The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid is CCOC(=O)COc1cccc(Cn2nc(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2OCC(=O)O)c1.

What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid?

The InChIKey is VLRDLVGJNMOMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O8/c1-2-34-22(33)13-35-17-5-3-4-16(8-17)11-30-24(36-12-21(31)32)18(23(29-30)25(26,27)28)9-15-6-7-19-20(10-15)38-14-37-19/h3-8,10H,2,9,11-14H2,1H3,(H,31,32).

What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid?

2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid has a molecular weight of 536.46 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid is sourced from PubChem (CID 67762142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).