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

C39H37F2N3O9S2 — CID 178156341

IUPAC1-[3,5-difluoro-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
SMILESC#CCOCCOCCOc1c(F)cc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1F
InChIInChI=1S/C39H37F2N3O9S2/c1-2-15-49-20-21-52-22-23-53-33-31(40)24-28(25-32(33)41)44-38(47)34(54-29-7-3-26(4-8-29)36(45)42-11-16-50-17-12-42)35(39(44)48)55-30-9-5-27(6-10-30)37(46)43-13-18-51-19-14-43/h1,3-10,24-25H,11-23H2
InChIKeyFWSVQLSFROTPJI-UHFFFAOYSA-N
MW793.87 g/mol
LogP4.62
Rot. Bonds15

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

1-[3,5-difluoro-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione (PubChem CID 178156341) has the molecular formula C39H37F2N3O9S2 and a molecular weight of 793.87 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[2-(2-prop-2-ynoxyethoxy)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-prop-2-ynoxyethoxy)ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
PubChem CID178156341
Molecular FormulaC39H37F2N3O9S2
Molecular Weight793.87 g/mol
Exact Mass793.19
IUPAC Name1-[3,5-difluoro-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
SMILESC#CCOCCOCCOc1c(F)cc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1F
InChIInChI=1S/C39H37F2N3O9S2/c1-2-15-49-20-21-52-22-23-53-33-31(40)24-28(25-32(33)41)44-38(47)34(54-29-7-3-26(4-8-29)36(45)42-11-16-50-17-12-42)35(39(44)48)55-30-9-5-27(6-10-30)37(46)43-13-18-51-19-14-43/h1,3-10,24-25H,11-23H2
InChIKeyFWSVQLSFROTPJI-UHFFFAOYSA-N
XLogP4.62
TPSA124.15 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.87
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[3,5-difluoro-4-[2-(2-prop-2-ynoxyethoxy)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-prop-2-ynoxyethoxy)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-prop-2-ynoxyethoxy)ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione (CID 178156341) is 1-[3,5-difluoro-4-[2-(2-prop-2-ynoxyethoxy)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-prop-2-ynoxyethoxy)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-prop-2-ynoxyethoxy)ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione is C#CCOCCOCCOc1c(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-prop-2-ynoxyethoxy)ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione?
The InChIKey is FWSVQLSFROTPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F2N3O9S2/c1-2-15-49-20-21-52-22-23-53-33-31(40)24-28(25-32(33)41)44-38(47)34(54-29-7-3-26(4-8-29)36(45)42-11-16-50-17-12-42)35(39(44)48)55-30-9-5-27(6-10-30)37(46)43-13-18-51-19-14-43/h1,3-10,24-25H,11-23H2.
What are the key properties of 1-[3,5-difluoro-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione?
1-[3,5-difluoro-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione has a molecular weight of 793.87 g/mol, XLogP of 4.62, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione is sourced from PubChem (CID 178156341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).