1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione

C23H16FNO3S — CID 110557070

IUPAC1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C23H16FNO3S/c1-28-18-12-10-15(11-13-18)20-21(29-19-8-3-2-4-9-19)23(27)25(22(20)26)17-7-5-6-16(24)14-17/h2-14H,1H3
InChIKeyDEZAIPRBHFDLBW-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.91
Rot. Bonds5

About 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione

1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110557070) has the molecular formula C23H16FNO3S and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110557070
Molecular FormulaC23H16FNO3S
Molecular Weight405.45 g/mol
Exact Mass405.08
IUPAC Name1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3cccc(F)c3)C2=O)cc1
InChIInChI=1S/C23H16FNO3S/c1-28-18-12-10-15(11-13-18)20-21(29-19-8-3-2-4-9-19)23(27)25(22(20)26)17-7-5-6-16(24)14-17/h2-14H,1H3
InChIKeyDEZAIPRBHFDLBW-UHFFFAOYSA-N
XLogP4.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.91
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-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557545
1-(3-methoxyphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574859
3-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544579
4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile
CID 110558095
3-(4-fluorophenyl)-4-phenylsulfanyl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110544764
3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564712
1-(3,4-dimethoxyphenyl)-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110561495
1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557451
1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557160
3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575746
1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551672
3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557101

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110557070) is 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione is COc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3cccc(F)c3)C2=O)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is DEZAIPRBHFDLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO3S/c1-28-18-12-10-15(11-13-18)20-21(29-19-8-3-2-4-9-19)23(27)25(22(20)26)17-7-5-6-16(24)14-17/h2-14H,1H3.
What are the key properties of 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 405.45 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110557070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).