1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione

C26H22FNO3S — CID 110551672

IUPAC1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C26H22FNO3S/c1-17(2)16-31-21-14-8-18(9-15-21)23-24(32-22-6-4-3-5-7-22)26(30)28(25(23)29)20-12-10-19(27)11-13-20/h3-15,17H,16H2,1-2H3
InChIKeyIEWTVNSOQSUICR-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.94
Rot. Bonds7

About 1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione

1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110551672) has the molecular formula C26H22FNO3S and a molecular weight of 447.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110551672
Molecular FormulaC26H22FNO3S
Molecular Weight447.53 g/mol
Exact Mass447.13
IUPAC Name1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C26H22FNO3S/c1-17(2)16-31-21-14-8-18(9-15-21)23-24(32-22-6-4-3-5-7-22)26(30)28(25(23)29)20-12-10-19(27)11-13-20/h3-15,17H,16H2,1-2H3
InChIKeyIEWTVNSOQSUICR-UHFFFAOYSA-N
XLogP5.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.94
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-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551728
1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551675
3-phenyl-4-phenylsulfanyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561367
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110547658
1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110546163
3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110551164
3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564712
4-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile
CID 110576191
3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110550036
4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile
CID 110558095
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557070
3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110545402

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione (CID 110551672) is 1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione is CC(C)COc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is IEWTVNSOQSUICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3S/c1-17(2)16-31-21-14-8-18(9-15-21)23-24(32-22-6-4-3-5-7-22)26(30)28(25(23)29)20-12-10-19(27)11-13-20/h3-15,17H,16H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione?
1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 447.53 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110551672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).