3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione

C20H18ClNO5S — CID 110569023

IUPAC3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)C(SCCO)=C(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C20H18ClNO5S/c1-26-15-9-14(10-16(11-15)27-2)22-19(24)17(12-3-5-13(21)6-4-12)18(20(22)25)28-8-7-23/h3-6,9-11,23H,7-8H2,1-2H3
InChIKeyXYHJXXJNEIPBJC-UHFFFAOYSA-N
MW419.89 g/mol
LogP3.37
Rot. Bonds7

About 3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110569023) has the molecular formula C20H18ClNO5S and a molecular weight of 419.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
PubChem CID110569023
Molecular FormulaC20H18ClNO5S
Molecular Weight419.89 g/mol
Exact Mass419.06
IUPAC Name3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)C(SCCO)=C(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C20H18ClNO5S/c1-26-15-9-14(10-16(11-15)27-2)22-19(24)17(12-3-5-13(21)6-4-12)18(20(22)25)28-8-7-23/h3-6,9-11,23H,7-8H2,1-2H3
InChIKeyXYHJXXJNEIPBJC-UHFFFAOYSA-N
XLogP3.37
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557644
1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110570858
3-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555671
3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110570938
1-(3,5-dimethoxyphenyl)-3-ethylsulfanyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555638
3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110581815
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110549933
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110563806
1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557456
1-(3,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110546097
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110545945
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110558134

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (CID 110569023) is 3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is COc1cc(OC)cc(N2C(=O)C(SCCO)=C(c3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is XYHJXXJNEIPBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO5S/c1-26-15-9-14(10-16(11-15)27-2)22-19(24)17(12-3-5-13(21)6-4-12)18(20(22)25)28-8-7-23/h3-6,9-11,23H,7-8H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 419.89 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110569023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).