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

C22H22ClNO5S — CID 110569231

IUPAC3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(SCCO)=C(c3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C22H22ClNO5S/c1-28-17-8-3-14(13-18(17)29-2)9-10-24-21(26)19(15-4-6-16(23)7-5-15)20(22(24)27)30-12-11-25/h3-8,13,25H,9-12H2,1-2H3
InChIKeyWYUQVAXVVPJBFJ-UHFFFAOYSA-N
MW447.94 g/mol
LogP3.41
Rot. Bonds9

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

3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110569231) has the molecular formula C22H22ClNO5S and a molecular weight of 447.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
PubChem CID110569231
Molecular FormulaC22H22ClNO5S
Molecular Weight447.94 g/mol
Exact Mass447.09
IUPAC Name3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(SCCO)=C(c3ccc(Cl)cc3)C2=O)cc1OC
InChIInChI=1S/C22H22ClNO5S/c1-28-17-8-3-14(13-18(17)29-2)9-10-24-21(26)19(15-4-6-16(23)7-5-15)20(22(24)27)30-12-11-25/h3-8,13,25H,9-12H2,1-2H3
InChIKeyWYUQVAXVVPJBFJ-UHFFFAOYSA-N
XLogP3.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.41
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

3-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569177
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110564369
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110564470
3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110569221
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110558892
3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569023
1-benzyl-3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569513
3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione
CID 110581702
3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110569152
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110543263
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584311
1-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579225

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (CID 110569231) is 3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is COc1ccc(CCN2C(=O)C(SCCO)=C(c3ccc(Cl)cc3)C2=O)cc1OC.
What is the InChIKey of 3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is WYUQVAXVVPJBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5S/c1-28-17-8-3-14(13-18(17)29-2)9-10-24-21(26)19(15-4-6-16(23)7-5-15)20(22(24)27)30-12-11-25/h3-8,13,25H,9-12H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 447.94 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110569231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).