4-[4-[(Z)-[3-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

C46H48F3N5O14S — CID 118898617

About 4-[4-[(Z)-[3-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[(Z)-[3-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 118898617) has the molecular formula C46H48F3N5O14S and a molecular weight of 983.97 g/mol. Its IUPAC name is 4-[4-[(Z)-[3-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[(Z)-[3-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 118898617
• Molecular Formula: C46H48F3N5O14S
• Molecular Weight: 983.97 g/mol
• Exact Mass: 983.29
• IUPAC Name: 4-[4-[(Z)-[3-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
• SMILES: COc1cc(/C=C2\SC(=O)N(CCOCCOCCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
• InChI: InChI=1S/C46H48F3N5O14S/c1-61-37-26-29(5-9-36(37)68-35-8-6-30(28-50)25-32(35)46(47,48)49)27-38-43(58)53(45(60)69-38)12-14-63-16-18-65-20-22-67-24-23-66-21-19-64-17-15-62-13-11-51-33-4-2-3-31-40(33)44(59)54(42(31)57)34-7-10-39(55)52-41(34)56/h2-6,8-9,25-27,34,51H,7,10-24H2,1H3,(H,52,55,56)/b38-27-
• InChIKey: PGWBRDAGCNMHDM-SPKJYZRXSA-N
• XLogP: 5.03
• TPSA: 230.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.97
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-[3-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4-[(Z)-[3-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 118898617) is 4-[4-[(Z)-[3-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4-[(Z)-[3-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4-[(Z)-[3-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(/C=C2\SC(=O)N(CCOCCOCCOCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.

What is the InChIKey of 4-[4-[(Z)-[3-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The InChIKey is PGWBRDAGCNMHDM-SPKJYZRXSA-N. The full InChI is InChI=1S/C46H48F3N5O14S/c1-61-37-26-29(5-9-36(37)68-35-8-6-30(28-50)25-32(35)46(47,48)49)27-38-43(58)53(45(60)69-38)12-14-63-16-18-65-20-22-67-24-23-66-21-19-64-17-15-62-13-11-51-33-4-2-3-31-40(33)44(59)54(42(31)57)34-7-10-39(55)52-41(34)56/h2-6,8-9,25-27,34,51H,7,10-24H2,1H3,(H,52,55,56)/b38-27-.

What are the key properties of 4-[4-[(Z)-[3-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

4-[4-[(Z)-[3-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 983.97 g/mol, XLogP of 5.03, 27 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(Z)-[3-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118898617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).