3-[3-[4-[(3-chlorophenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione

C21H16ClNO4S — CID 160512892

IUPAC3-[3-[4-[(3-chlorophenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione
SMILESO=C1CC(c2occc2Sc2ccc(OCc3cccc(Cl)c3)cc2)C(=O)N1
InChIInChI=1S/C21H16ClNO4S/c22-14-3-1-2-13(10-14)12-27-15-4-6-16(7-5-15)28-18-8-9-26-20(18)17-11-19(24)23-21(17)25/h1-10,17H,11-12H2,(H,23,24,25)
InChIKeyCXYAXFPGUHOUSZ-UHFFFAOYSA-N
MW413.88 g/mol
LogP4.79
Rot. Bonds6

About 3-[3-[4-[(3-chlorophenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione

3-[3-[4-[(3-chlorophenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione (PubChem CID 160512892) has the molecular formula C21H16ClNO4S and a molecular weight of 413.88 g/mol. Its IUPAC name is 3-[3-[4-[(3-chlorophenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[3-[4-[(3-chlorophenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione
PubChem CID160512892
Molecular FormulaC21H16ClNO4S
Molecular Weight413.88 g/mol
Exact Mass413.05
IUPAC Name3-[3-[4-[(3-chlorophenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione
SMILESO=C1CC(c2occc2Sc2ccc(OCc3cccc(Cl)c3)cc2)C(=O)N1
InChIInChI=1S/C21H16ClNO4S/c22-14-3-1-2-13(10-14)12-27-15-4-6-16(7-5-15)28-18-8-9-26-20(18)17-11-19(24)23-21(17)25/h1-10,17H,11-12H2,(H,23,24,25)
InChIKeyCXYAXFPGUHOUSZ-UHFFFAOYSA-N
XLogP4.79
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-[4-[(3-chlorophenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-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 3-[3-[4-[(3-chlorophenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[3-[4-[(3-chlorophenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione (CID 160512892) is 3-[3-[4-[(3-chlorophenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[3-[4-[(3-chlorophenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[3-[4-[(3-chlorophenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione is O=C1CC(c2occc2Sc2ccc(OCc3cccc(Cl)c3)cc2)C(=O)N1.
What is the InChIKey of 3-[3-[4-[(3-chlorophenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione?
The InChIKey is CXYAXFPGUHOUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO4S/c22-14-3-1-2-13(10-14)12-27-15-4-6-16(7-5-15)28-18-8-9-26-20(18)17-11-19(24)23-21(17)25/h1-10,17H,11-12H2,(H,23,24,25).
What are the key properties of 3-[3-[4-[(3-chlorophenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione?
3-[3-[4-[(3-chlorophenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione has a molecular weight of 413.88 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(3-chlorophenyl)methoxy]phenyl]sulfanylfuran-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 160512892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).