ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate

C40H41FN2O6S — CID 153129540

About ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate

ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate (PubChem CID 153129540) has the molecular formula C40H41FN2O6S and a molecular weight of 696.84 g/mol. Its IUPAC name is ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate
• PubChem CID: 153129540
• Molecular Formula: C40H41FN2O6S
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.27
• IUPAC Name: ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate
• SMILES: CCOC(=O)CCCC(=O)N1CCN(CCOc2ccc(Oc3c(-c4ccc(F)cc4)sc4cc(OCc5ccccc5)ccc34)cc2)CC1
• InChI: InChI=1S/C40H41FN2O6S/c1-2-46-38(45)10-6-9-37(44)43-23-21-42(22-24-43)25-26-47-32-15-17-33(18-16-32)49-39-35-20-19-34(48-28-29-7-4-3-5-8-29)27-36(35)50-40(39)30-11-13-31(41)14-12-30/h3-5,7-8,11-20,27H,2,6,9-10,21-26,28H2,1H3
• InChIKey: VWLOQCCZGYYZFY-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 77.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.84
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate?

The IUPAC name of ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate (CID 153129540) is ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate.

What is the SMILES notation for ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate?

The canonical SMILES for ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate is CCOC(=O)CCCC(=O)N1CCN(CCOc2ccc(Oc3c(-c4ccc(F)cc4)sc4cc(OCc5ccccc5)ccc34)cc2)CC1.

What is the InChIKey of ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate?

The InChIKey is VWLOQCCZGYYZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41FN2O6S/c1-2-46-38(45)10-6-9-37(44)43-23-21-42(22-24-43)25-26-47-32-15-17-33(18-16-32)49-39-35-20-19-34(48-28-29-7-4-3-5-8-29)27-36(35)50-40(39)30-11-13-31(41)14-12-30/h3-5,7-8,11-20,27H,2,6,9-10,21-26,28H2,1H3.

What are the key properties of ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate?

ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate has a molecular weight of 696.84 g/mol, XLogP of 8.34, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 153129540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).