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

C43H47F2N3O12S2 — CID 159105960

IUPAC1-[3,5-difluoro-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
SMILESCC(=O)COCCOCCOCCOCCOc1c(F)cc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1F
InChIInChI=1S/C43H47F2N3O12S2/c1-29(49)28-59-23-22-57-19-18-56-20-21-58-24-25-60-37-35(44)26-32(27-36(37)45)48-42(52)38(61-33-6-2-30(3-7-33)40(50)46-10-14-54-15-11-46)39(43(48)53)62-34-8-4-31(5-9-34)41(51)47-12-16-55-17-13-47/h2-9,26-27H,10-25,28H2,1H3
InChIKeyDPACYQSSTVMMAR-UHFFFAOYSA-N
MW899.99 g/mol
LogP4.61
Rot. Bonds22

About 1-[3,5-difluoro-4-[2-[2-[2-[2-(2-oxopropoxy)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-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione (PubChem CID 159105960) has the molecular formula C43H47F2N3O12S2 and a molecular weight of 899.99 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
PubChem CID159105960
Molecular FormulaC43H47F2N3O12S2
Molecular Weight899.99 g/mol
Exact Mass899.26
IUPAC Name1-[3,5-difluoro-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
SMILESCC(=O)COCCOCCOCCOCCOc1c(F)cc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1F
InChIInChI=1S/C43H47F2N3O12S2/c1-29(49)28-59-23-22-57-19-18-56-20-21-58-24-25-60-37-35(44)26-32(27-36(37)45)48-42(52)38(61-33-6-2-30(3-7-33)40(50)46-10-14-54-15-11-46)39(43(48)53)62-34-8-4-31(5-9-34)41(51)47-12-16-55-17-13-47/h2-9,26-27H,10-25,28H2,1H3
InChIKeyDPACYQSSTVMMAR-UHFFFAOYSA-N
XLogP4.61
TPSA159.68 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.99
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[2-[2-[2-[2-(2-oxopropoxy)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-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione (CID 159105960) is 1-[3,5-difluoro-4-[2-[2-[2-[2-(2-oxopropoxy)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-oxopropoxy)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-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione is CC(=O)COCCOCCOCCOCCOc1c(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-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione?
The InChIKey is DPACYQSSTVMMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47F2N3O12S2/c1-29(49)28-59-23-22-57-19-18-56-20-21-58-24-25-60-37-35(44)26-32(27-36(37)45)48-42(52)38(61-33-6-2-30(3-7-33)40(50)46-10-14-54-15-11-46)39(43(48)53)62-34-8-4-31(5-9-34)41(51)47-12-16-55-17-13-47/h2-9,26-27H,10-25,28H2,1H3.
What are the key properties of 1-[3,5-difluoro-4-[2-[2-[2-[2-(2-oxopropoxy)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-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione has a molecular weight of 899.99 g/mol, XLogP of 4.61, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione is sourced from PubChem (CID 159105960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).