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

C23H15ClFNO3S — CID 110557545

IUPAC1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C23H15ClFNO3S/c1-29-16-10-7-14(8-11-16)20-21(30-17-5-3-2-4-6-17)23(28)26(22(20)27)15-9-12-19(25)18(24)13-15/h2-13H,1H3
InChIKeyLGDDYVBBYUEDSS-UHFFFAOYSA-N
MW439.90 g/mol
LogP5.56
Rot. Bonds5

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

1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110557545) has the molecular formula C23H15ClFNO3S and a molecular weight of 439.90 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110557545
Molecular FormulaC23H15ClFNO3S
Molecular Weight439.90 g/mol
Exact Mass439.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C23H15ClFNO3S/c1-29-16-10-7-14(8-11-16)20-21(30-17-5-3-2-4-6-17)23(28)26(22(20)27)15-9-12-19(25)18(24)13-15/h2-13H,1H3
InChIKeyLGDDYVBBYUEDSS-UHFFFAOYSA-N
XLogP5.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.90
LogP ≤ 55.56
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-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557070
3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557101
3-(4-chlorophenyl)sulfanyl-1-(3,4-difluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110562040
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110547658
4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile
CID 110558095
1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557160
1-(3-methoxyphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574859
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-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571146
3-(4-chlorophenyl)-1-(4-ethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110570652
3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564712

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110557545) is 1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione is COc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is LGDDYVBBYUEDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClFNO3S/c1-29-16-10-7-14(8-11-16)20-21(30-17-5-3-2-4-6-17)23(28)26(22(20)27)15-9-12-19(25)18(24)13-15/h2-13H,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 439.90 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110557545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).