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

C45H51F2N3O13S2 — CID 159105961

IUPAC1-[3,5-difluoro-4-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
SMILESCC(=O)COCCOCCOCCOCCOCCOc1c(F)cc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1F
InChIInChI=1S/C45H51F2N3O13S2/c1-31(51)30-62-25-24-60-21-20-58-18-19-59-22-23-61-26-27-63-39-37(46)28-34(29-38(39)47)50-44(54)40(64-35-6-2-32(3-7-35)42(52)48-10-14-56-15-11-48)41(45(50)55)65-36-8-4-33(5-9-36)43(53)49-12-16-57-17-13-49/h2-9,28-29H,10-27,30H2,1H3
InChIKeyYCYNAGRSCPLBFV-UHFFFAOYSA-N
MW944.04 g/mol
LogP4.63
Rot. Bonds25

About 1-[3,5-difluoro-4-[2-[2-[2-[2-[2-(2-oxopropoxy)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-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione (PubChem CID 159105961) has the molecular formula C45H51F2N3O13S2 and a molecular weight of 944.04 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]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-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
PubChem CID159105961
Molecular FormulaC45H51F2N3O13S2
Molecular Weight944.04 g/mol
Exact Mass943.28
IUPAC Name1-[3,5-difluoro-4-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione
SMILESCC(=O)COCCOCCOCCOCCOCCOc1c(F)cc(N2C(=O)C(Sc3ccc(C(=O)N4CCOCC4)cc3)=C(Sc3ccc(C(=O)N4CCOCC4)cc3)C2=O)cc1F
InChIInChI=1S/C45H51F2N3O13S2/c1-31(51)30-62-25-24-60-21-20-58-18-19-59-22-23-61-26-27-63-39-37(46)28-34(29-38(39)47)50-44(54)40(64-35-6-2-32(3-7-35)42(52)48-10-14-56-15-11-48)41(45(50)55)65-36-8-4-33(5-9-36)43(53)49-12-16-57-17-13-49/h2-9,28-29H,10-27,30H2,1H3
InChIKeyYCYNAGRSCPLBFV-UHFFFAOYSA-N
XLogP4.63
TPSA168.91 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.04
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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-[2-[2-(2-oxopropoxy)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-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione (CID 159105961) is 1-[3,5-difluoro-4-[2-[2-[2-[2-[2-(2-oxopropoxy)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-oxopropoxy)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-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione is CC(=O)COCCOCCOCCOCCOCCOc1c(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-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione?
The InChIKey is YCYNAGRSCPLBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51F2N3O13S2/c1-31(51)30-62-25-24-60-21-20-58-18-19-59-22-23-61-26-27-63-39-37(46)28-34(29-38(39)47)50-44(54)40(64-35-6-2-32(3-7-35)42(52)48-10-14-56-15-11-48)41(45(50)55)65-36-8-4-33(5-9-36)43(53)49-12-16-57-17-13-49/h2-9,28-29H,10-27,30H2,1H3.
What are the key properties of 1-[3,5-difluoro-4-[2-[2-[2-[2-[2-(2-oxopropoxy)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-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione has a molecular weight of 944.04 g/mol, XLogP of 4.63, 25 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3,4-bis[[4-(morpholine-4-carbonyl)phenyl]sulfanyl]pyrrole-2,5-dione is sourced from PubChem (CID 159105961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).