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

C23H24FNO3S — CID 110577011

IUPAC1-[(2-fluorophenyl)methyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(SC(C)C)C(=O)N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C23H24FNO3S/c1-4-13-28-18-11-9-16(10-12-18)20-21(29-15(2)3)23(27)25(22(20)26)14-17-7-5-6-8-19(17)24/h5-12,15H,4,13-14H2,1-3H3
InChIKeyWELCXSQSZHJRGE-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.04
Rot. Bonds8

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

1-[(2-fluorophenyl)methyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110577011) has the molecular formula C23H24FNO3S and a molecular weight of 413.51 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110577011
Molecular FormulaC23H24FNO3S
Molecular Weight413.51 g/mol
Exact Mass413.15
IUPAC Name1-[(2-fluorophenyl)methyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(SC(C)C)C(=O)N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C23H24FNO3S/c1-4-13-28-18-11-9-16(10-12-18)20-21(29-15(2)3)23(27)25(22(20)26)14-17-7-5-6-8-19(17)24/h5-12,15H,4,13-14H2,1-3H3
InChIKeyWELCXSQSZHJRGE-UHFFFAOYSA-N
XLogP5.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577013
1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576483
1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576358
3-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577001
1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110546496
1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577522
1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577273
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-(2-methoxy-5-methylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577648
1-[(4-methylphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110551006
3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-morpholin-4-ylpyrrole-2,5-dione
CID 110546953

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110577011) is 1-[(2-fluorophenyl)methyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(SC(C)C)C(=O)N(Cc3ccccc3F)C2=O)cc1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is WELCXSQSZHJRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3S/c1-4-13-28-18-11-9-16(10-12-18)20-21(29-15(2)3)23(27)25(22(20)26)14-17-7-5-6-8-19(17)24/h5-12,15H,4,13-14H2,1-3H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-[(2-fluorophenyl)methyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 413.51 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110577011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).