4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid

C25H32N2O6 — CID 138717287

About 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid

4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 138717287) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid
• PubChem CID: 138717287
• Molecular Formula: C25H32N2O6
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.23
• IUPAC Name: 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid
• SMILES: COc1cccc(CCc2ccccc2OCC(CN2CCCN2)OC(=O)CCC(=O)O)c1
• InChI: InChI=1S/C25H32N2O6/c1-31-21-8-4-6-19(16-21)10-11-20-7-2-3-9-23(20)32-18-22(17-27-15-5-14-26-27)33-25(30)13-12-24(28)29/h2-4,6-9,16,22,26H,5,10-15,17-18H2,1H3,(H,28,29)
• InChIKey: ZQJRINVKGHURSD-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid (CID 138717287) is 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid is COc1cccc(CCc2ccccc2OCC(CN2CCCN2)OC(=O)CCC(=O)O)c1.

What is the InChIKey of 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid?

The InChIKey is ZQJRINVKGHURSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-31-21-8-4-6-19(16-21)10-11-20-7-2-3-9-23(20)32-18-22(17-27-15-5-14-26-27)33-25(30)13-12-24(28)29/h2-4,6-9,16,22,26H,5,10-15,17-18H2,1H3,(H,28,29).

What are the key properties of 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid?

4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 456.54 g/mol, XLogP of 2.85, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-pyrazolidin-1-ylpropan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 138717287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).