1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

C18H22FNO3S — CID 110544382

IUPAC1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(SC(C)C)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H22FNO3S/c1-4-23-11-5-10-20-17(21)15(13-6-8-14(19)9-7-13)16(18(20)22)24-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyPGQIIFJDRXLWOP-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.47
Rot. Bonds8

About 1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110544382) has the molecular formula C18H22FNO3S and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110544382
Molecular FormulaC18H22FNO3S
Molecular Weight351.44 g/mol
Exact Mass351.13
IUPAC Name1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(SC(C)C)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C18H22FNO3S/c1-4-23-11-5-10-20-17(21)15(13-6-8-14(19)9-7-13)16(18(20)22)24-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyPGQIIFJDRXLWOP-UHFFFAOYSA-N
XLogP3.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.47
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

3-chloro-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110580816
3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110543193
1-(3-butoxypropyl)-3-ethylsulfanyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544344
1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576358
1-butyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110546566
1-hexyl-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110556781
3-(4-ethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586574
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110588039
N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562885
N-[4-[2,5-dioxo-1-(3-propan-2-yloxypropyl)-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110562908
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575648
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-phenylpyrrole-2,5-dione
CID 110560148

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110544382) is 1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is CCOCCCN1C(=O)C(SC(C)C)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is PGQIIFJDRXLWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3S/c1-4-23-11-5-10-20-17(21)15(13-6-8-14(19)9-7-13)16(18(20)22)24-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of 1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 351.44 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110544382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).