1-[3,5-difluoro-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione

C59H79F2N3O20S2 — CID 158556808

About 1-[3,5-difluoro-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione

1-[3,5-difluoro-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione (PubChem CID 158556808) has the molecular formula C59H79F2N3O20S2 and a molecular weight of 1252.41 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[3,5-difluoro-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
• PubChem CID: 158556808
• Molecular Formula: C59H79F2N3O20S2
• Molecular Weight: 1252.41 g/mol
• Exact Mass: 1251.47
• IUPAC Name: 1-[3,5-difluoro-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
• SMILES: CC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c(F)cc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1F
• InChI: InChI=1S/C59H79F2N3O20S2/c1-45(65)44-83-39-38-81-35-34-79-31-30-77-27-26-75-23-22-73-19-18-72-20-21-74-24-25-76-28-29-78-32-33-80-36-37-82-40-41-84-53-51(60)42-48(43-52(53)61)64-58(68)54(85-49-6-2-46(3-7-49)56(66)62-10-14-70-15-11-62)55(59(64)69)86-50-8-4-47(5-9-50)57(67)63-12-16-71-17-13-63/h2-9,42-43H,10-41,44H2,1H3
• InChIKey: IKLWHYADGIBGFU-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 233.52 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 46
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1252.41
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione?

The IUPAC name of 1-[3,5-difluoro-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione (CID 158556808) is 1-[3,5-difluoro-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[3,5-difluoro-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[3,5-difluoro-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione is CC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c(F)cc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1F.

What is the InChIKey of 1-[3,5-difluoro-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione?

The InChIKey is IKLWHYADGIBGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H79F2N3O20S2/c1-45(65)44-83-39-38-81-35-34-79-31-30-77-27-26-75-23-22-73-19-18-72-20-21-74-24-25-76-28-29-78-32-33-80-36-37-82-40-41-84-53-51(60)42-48(43-52(53)61)64-58(68)54(85-49-6-2-46(3-7-49)56(66)62-10-14-70-15-11-62)55(59(64)69)86-50-8-4-47(5-9-50)57(67)63-12-16-71-17-13-63/h2-9,42-43H,10-41,44H2,1H3.

What are the key properties of 1-[3,5-difluoro-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione?

1-[3,5-difluoro-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione has a molecular weight of 1252.41 g/mol, XLogP of 4.75, 46 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-difluoro-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione is sourced from PubChem (CID 158556808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).