1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

C24H26FNO3S — CID 110576358

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(SC(C)C)C(=O)N(CCc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C24H26FNO3S/c1-4-15-29-20-11-7-18(8-12-20)21-22(30-16(2)3)24(28)26(23(21)27)14-13-17-5-9-19(25)10-6-17/h5-12,16H,4,13-15H2,1-3H3
InChIKeyRLMKKLJYDKVMSJ-UHFFFAOYSA-N
MW427.54 g/mol
LogP5.08
Rot. Bonds9

About 1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110576358) has the molecular formula C24H26FNO3S and a molecular weight of 427.54 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110576358
Molecular FormulaC24H26FNO3S
Molecular Weight427.54 g/mol
Exact Mass427.16
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(SC(C)C)C(=O)N(CCc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C24H26FNO3S/c1-4-15-29-20-11-7-18(8-12-20)21-22(30-16(2)3)24(28)26(23(21)27)14-13-17-5-9-19(25)10-6-17/h5-12,16H,4,13-15H2,1-3H3
InChIKeyRLMKKLJYDKVMSJ-UHFFFAOYSA-N
XLogP5.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)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

Related Compounds

3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110543193
1-[(2-fluorophenyl)methyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577011
3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110569152
1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110544382
1-butyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110546566
1-[(4-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576982
1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576483
3-(2,4-dimethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110578039
1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577273
1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577522
1-hexyl-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110556781
1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110546496

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110576358) is 1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(SC(C)C)C(=O)N(CCc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is RLMKKLJYDKVMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO3S/c1-4-15-29-20-11-7-18(8-12-20)21-22(30-16(2)3)24(28)26(23(21)27)14-13-17-5-9-19(25)10-6-17/h5-12,16H,4,13-15H2,1-3H3.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 427.54 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).