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

C23H24ClNO3S — CID 110576129

IUPAC1-(4-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1cc(Cl)ccc1N1C(=O)C(SC(C)C)=C(c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C23H24ClNO3S/c1-13(2)28-18-9-6-16(7-10-18)20-21(29-14(3)4)23(27)25(22(20)26)19-11-8-17(24)12-15(19)5/h6-14H,1-5H3
InChIKeyWYEHEZZHUXOGJE-UHFFFAOYSA-N
MW429.97 g/mol
LogP5.86
Rot. Bonds6

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

1-(4-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110576129) has the molecular formula C23H24ClNO3S and a molecular weight of 429.97 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110576129
Molecular FormulaC23H24ClNO3S
Molecular Weight429.97 g/mol
Exact Mass429.12
IUPAC Name1-(4-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1cc(Cl)ccc1N1C(=O)C(SC(C)C)=C(c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C23H24ClNO3S/c1-13(2)28-18-9-6-16(7-10-18)20-21(29-14(3)4)23(27)25(22(20)26)19-11-8-17(24)12-15(19)5/h6-14H,1-5H3
InChIKeyWYEHEZZHUXOGJE-UHFFFAOYSA-N
XLogP5.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.97
LogP ≤ 55.86
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-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110557982
1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110545694
1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110575944
1-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575853
1-(4-chloro-2-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555108
1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110544850
3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110584537
1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110575871
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110545783
1-(2,5-dimethylphenyl)-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575943
1-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571188
1-(5-chloro-2-methoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110561632

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110576129) is 1-(4-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is Cc1cc(Cl)ccc1N1C(=O)C(SC(C)C)=C(c2ccc(OC(C)C)cc2)C1=O.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is WYEHEZZHUXOGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3S/c1-13(2)28-18-9-6-16(7-10-18)20-21(29-14(3)4)23(27)25(22(20)26)19-11-8-17(24)12-15(19)5/h6-14H,1-5H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
1-(4-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 429.97 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110576129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).