1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C22H22ClNO4S — CID 110575853

IUPAC1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(SCCO)=C(c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C22H22ClNO4S/c1-13(2)28-17-8-5-15(6-9-17)19-20(29-11-10-25)22(27)24(21(19)26)18-12-16(23)7-4-14(18)3/h4-9,12-13,25H,10-11H2,1-3H3
InChIKeyHXRDFQZZKFAWSE-UHFFFAOYSA-N
MW431.94 g/mol
LogP4.45
Rot. Bonds7

About 1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110575853) has the molecular formula C22H22ClNO4S and a molecular weight of 431.94 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110575853
Molecular FormulaC22H22ClNO4S
Molecular Weight431.94 g/mol
Exact Mass431.10
IUPAC Name1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(SCCO)=C(c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C22H22ClNO4S/c1-13(2)28-17-8-5-15(6-9-17)19-20(29-11-10-25)22(27)24(21(19)26)18-12-16(23)7-4-14(18)3/h4-9,12-13,25H,10-11H2,1-3H3
InChIKeyHXRDFQZZKFAWSE-UHFFFAOYSA-N
XLogP4.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110575853) is 1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is Cc1ccc(Cl)cc1N1C(=O)C(SCCO)=C(c2ccc(OC(C)C)cc2)C1=O.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is HXRDFQZZKFAWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4S/c1-13(2)28-17-8-5-15(6-9-17)19-20(29-11-10-25)22(27)24(21(19)26)18-12-16(23)7-4-14(18)3/h4-9,12-13,25H,10-11H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 431.94 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).