tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate

C43H48FN3O5 — CID 18616266

About tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate

tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate (PubChem CID 18616266) has the molecular formula C43H48FN3O5 and a molecular weight of 705.87 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate
• PubChem CID: 18616266
• Molecular Formula: C43H48FN3O5
• Molecular Weight: 705.87 g/mol
• Exact Mass: 705.36
• IUPAC Name: tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)CCc1cc(CCc2ccccc2OCCN2CCN(c3ccc(F)cc3)CC2)cc(CCN2C(=O)c3ccccc3C2=O)c1
• InChI: InChI=1S/C43H48FN3O5/c1-43(2,3)52-40(48)19-13-32-28-31(29-33(30-32)20-21-47-41(49)37-9-5-6-10-38(37)42(47)50)12-14-34-8-4-7-11-39(34)51-27-26-45-22-24-46(25-23-45)36-17-15-35(44)16-18-36/h4-11,15-18,28-30H,12-14,19-27H2,1-3H3
• InChIKey: JSLVFTOPWZFRMQ-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 79.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.87
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate?

The IUPAC name of tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate (CID 18616266) is tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate.

What is the SMILES notation for tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate?

The canonical SMILES for tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate is CC(C)(C)OC(=O)CCc1cc(CCc2ccccc2OCCN2CCN(c3ccc(F)cc3)CC2)cc(CCN2C(=O)c3ccccc3C2=O)c1.

What is the InChIKey of tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate?

The InChIKey is JSLVFTOPWZFRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48FN3O5/c1-43(2,3)52-40(48)19-13-32-28-31(29-33(30-32)20-21-47-41(49)37-9-5-6-10-38(37)42(47)50)12-14-34-8-4-7-11-39(34)51-27-26-45-22-24-46(25-23-45)36-17-15-35(44)16-18-36/h4-11,15-18,28-30H,12-14,19-27H2,1-3H3.

What are the key properties of tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate?

tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate has a molecular weight of 705.87 g/mol, XLogP of 6.92, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate is sourced from PubChem (CID 18616266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).