(2,5-dioxopyrrolidin-1-yl) 4,7-dichloro-8',8',10',18',20',20'-hexamethyl-3-oxo-7'-(2,2,2-trifluoroacetyl)spiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxylate

C42H34Cl2F3N3O8 — CID 154956208

About (2,5-dioxopyrrolidin-1-yl) 4,7-dichloro-8',8',10',18',20',20'-hexamethyl-3-oxo-7'-(2,2,2-trifluoroacetyl)spiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxylate

(2,5-dioxopyrrolidin-1-yl) 4,7-dichloro-8',8',10',18',20',20'-hexamethyl-3-oxo-7'-(2,2,2-trifluoroacetyl)spiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxylate (PubChem CID 154956208) has the molecular formula C42H34Cl2F3N3O8 and a molecular weight of 836.65 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4,7-dichloro-8',8',10',18',20',20'-hexamethyl-3-oxo-7'-(2,2,2-trifluoroacetyl)spiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxylate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4,7-dichloro-8',8',10',18',20',20'-hexamethyl-3-oxo-7'-(2,2,2-trifluoroacetyl)spiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxylate
• PubChem CID: 154956208
• Molecular Formula: C42H34Cl2F3N3O8
• Molecular Weight: 836.65 g/mol
• Exact Mass: 835.17
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4,7-dichloro-8',8',10',18',20',20'-hexamethyl-3-oxo-7'-(2,2,2-trifluoroacetyl)spiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxylate
• SMILES: CC1=CC(C)(C)N(C(=O)C(F)(F)F)c2cc3c(cc21)C1(OC(=O)c2c(Cl)c(C(=O)ON4C(=O)CCC4=O)cc(Cl)c21)c1cc2c4c(c1O3)CCCN4C(C)(C)C=C2C
• InChI: InChI=1S/C42H34Cl2F3N3O8/c1-18-17-40(5,6)49(38(55)42(45,46)47)27-15-28-24(12-21(18)27)41(25-13-22-19(2)16-39(3,4)48-11-7-8-20(34(22)48)35(25)56-28)32-26(43)14-23(33(44)31(32)37(54)57-41)36(53)58-50-29(51)9-10-30(50)52/h12-17H,7-11H2,1-6H3
• InChIKey: YYFKDTKNNQTENE-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 122.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.65
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4,7-dichloro-8',8',10',18',20',20'-hexamethyl-3-oxo-7'-(2,2,2-trifluoroacetyl)spiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxylate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4,7-dichloro-8',8',10',18',20',20'-hexamethyl-3-oxo-7'-(2,2,2-trifluoroacetyl)spiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxylate (CID 154956208) is (2,5-dioxopyrrolidin-1-yl) 4,7-dichloro-8',8',10',18',20',20'-hexamethyl-3-oxo-7'-(2,2,2-trifluoroacetyl)spiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxylate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4,7-dichloro-8',8',10',18',20',20'-hexamethyl-3-oxo-7'-(2,2,2-trifluoroacetyl)spiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxylate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4,7-dichloro-8',8',10',18',20',20'-hexamethyl-3-oxo-7'-(2,2,2-trifluoroacetyl)spiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxylate is CC1=CC(C)(C)N(C(=O)C(F)(F)F)c2cc3c(cc21)C1(OC(=O)c2c(Cl)c(C(=O)ON4C(=O)CCC4=O)cc(Cl)c21)c1cc2c4c(c1O3)CCCN4C(C)(C)C=C2C.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4,7-dichloro-8',8',10',18',20',20'-hexamethyl-3-oxo-7'-(2,2,2-trifluoroacetyl)spiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxylate?

The InChIKey is YYFKDTKNNQTENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34Cl2F3N3O8/c1-18-17-40(5,6)49(38(55)42(45,46)47)27-15-28-24(12-21(18)27)41(25-13-22-19(2)16-39(3,4)48-11-7-8-20(34(22)48)35(25)56-28)32-26(43)14-23(33(44)31(32)37(54)57-41)36(53)58-50-29(51)9-10-30(50)52/h12-17H,7-11H2,1-6H3.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4,7-dichloro-8',8',10',18',20',20'-hexamethyl-3-oxo-7'-(2,2,2-trifluoroacetyl)spiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxylate?

(2,5-dioxopyrrolidin-1-yl) 4,7-dichloro-8',8',10',18',20',20'-hexamethyl-3-oxo-7'-(2,2,2-trifluoroacetyl)spiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxylate has a molecular weight of 836.65 g/mol, XLogP of 8.82, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4,7-dichloro-8',8',10',18',20',20'-hexamethyl-3-oxo-7'-(2,2,2-trifluoroacetyl)spiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxylate is sourced from PubChem (CID 154956208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).