1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione

C19H24FNO3S — CID 110544344

IUPAC1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(SCC)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C19H24FNO3S/c1-3-5-12-24-13-6-11-21-18(22)16(17(19(21)23)25-4-2)14-7-9-15(20)10-8-14/h7-10H,3-6,11-13H2,1-2H3
InChIKeyYOVZOCIRZZBNMT-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.87
Rot. Bonds10

About 1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione

1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110544344) has the molecular formula C19H24FNO3S and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110544344
Molecular FormulaC19H24FNO3S
Molecular Weight365.47 g/mol
Exact Mass365.15
IUPAC Name1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(SCC)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C19H24FNO3S/c1-3-5-12-24-13-6-11-21-18(22)16(17(19(21)23)25-4-2)14-7-9-15(20)10-8-14/h7-10H,3-6,11-13H2,1-2H3
InChIKeyYOVZOCIRZZBNMT-UHFFFAOYSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110544382
3-ethylsulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572748
3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572963
1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110568535
3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione
CID 110544256
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586533
3-chloro-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110580816
3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551439
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-pentylpyrrole-2,5-dione
CID 110543668
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione
CID 110544255
1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione
CID 110581868
3-(4-chlorophenyl)-4-ethylsulfanyl-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110569741

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110544344) is 1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione is CCCCOCCCN1C(=O)C(SCC)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is YOVZOCIRZZBNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO3S/c1-3-5-12-24-13-6-11-21-18(22)16(17(19(21)23)25-4-2)14-7-9-15(20)10-8-14/h7-10H,3-6,11-13H2,1-2H3.
What are the key properties of 1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione?
1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 365.47 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110544344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).