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

C39H39F2N3O10S2 — CID 159105959

IUPAC1-[3,5-difluoro-4-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
SMILESCC(=O)COCCOCCOc1c(F)cc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1F
InChIInChI=1S/C39H39F2N3O10S2/c1-25(45)24-53-19-18-52-20-21-54-33-31(40)22-28(23-32(33)41)44-38(48)34(55-29-6-2-26(3-7-29)36(46)42-10-14-50-15-11-42)35(39(44)49)56-30-8-4-27(5-9-30)37(47)43-12-16-51-17-13-43/h2-9,22-23H,10-21,24H2,1H3
InChIKeyQOVYLKBWLSVASL-UHFFFAOYSA-N
MW811.88 g/mol
LogP4.58
Rot. Bonds16

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

1-[3,5-difluoro-4-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione (PubChem CID 159105959) has the molecular formula C39H39F2N3O10S2 and a molecular weight of 811.88 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[2-[2-(2-oxopropoxy)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-oxopropoxy)ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
PubChem CID159105959
Molecular FormulaC39H39F2N3O10S2
Molecular Weight811.88 g/mol
Exact Mass811.20
IUPAC Name1-[3,5-difluoro-4-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
SMILESCC(=O)COCCOCCOc1c(F)cc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1F
InChIInChI=1S/C39H39F2N3O10S2/c1-25(45)24-53-19-18-52-20-21-54-33-31(40)22-28(23-32(33)41)44-38(48)34(55-29-6-2-26(3-7-29)36(46)42-10-14-50-15-11-42)35(39(44)49)56-30-8-4-27(5-9-30)37(47)43-12-16-51-17-13-43/h2-9,22-23H,10-21,24H2,1H3
InChIKeyQOVYLKBWLSVASL-UHFFFAOYSA-N
XLogP4.58
TPSA141.22 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.88
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[2-[2-(2-oxopropoxy)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-oxopropoxy)ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione (CID 159105959) is 1-[3,5-difluoro-4-[2-[2-(2-oxopropoxy)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-oxopropoxy)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-oxopropoxy)ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione is CC(=O)COCCOCCOc1c(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-oxopropoxy)ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione?
The InChIKey is QOVYLKBWLSVASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F2N3O10S2/c1-25(45)24-53-19-18-52-20-21-54-33-31(40)22-28(23-32(33)41)44-38(48)34(55-29-6-2-26(3-7-29)36(46)42-10-14-50-15-11-42)35(39(44)49)56-30-8-4-27(5-9-30)37(47)43-12-16-51-17-13-43/h2-9,22-23H,10-21,24H2,1H3.
What are the key properties of 1-[3,5-difluoro-4-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione?
1-[3,5-difluoro-4-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione has a molecular weight of 811.88 g/mol, XLogP of 4.58, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione is sourced from PubChem (CID 159105959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).