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

C24H27NO3S — CID 110575944

IUPAC1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C)c(N2C(=O)C(SC(C)C)=C(c3ccc(OC(C)C)cc3)C2=O)c1
InChIInChI=1S/C24H27NO3S/c1-14(2)28-19-11-9-18(10-12-19)21-22(29-15(3)4)24(27)25(23(21)26)20-13-16(5)7-8-17(20)6/h7-15H,1-6H3
InChIKeyUMVLMODBRPAFLN-UHFFFAOYSA-N
MW409.55 g/mol
LogP5.52
Rot. Bonds6

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

1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110575944) has the molecular formula C24H27NO3S and a molecular weight of 409.55 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110575944
Molecular FormulaC24H27NO3S
Molecular Weight409.55 g/mol
Exact Mass409.17
IUPAC Name1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C)c(N2C(=O)C(SC(C)C)=C(c3ccc(OC(C)C)cc3)C2=O)c1
InChIInChI=1S/C24H27NO3S/c1-14(2)28-19-11-9-18(10-12-19)21-22(29-15(3)4)24(27)25(23(21)26)20-13-16(5)7-8-17(20)6/h7-15H,1-6H3
InChIKeyUMVLMODBRPAFLN-UHFFFAOYSA-N
XLogP5.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 55.52
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-(2,5-dimethylphenyl)-3-ethylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575943
1-(4-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110576129
3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579723
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-(5-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575853
3-(2-hydroxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576141
1-(2-methoxy-5-methylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577648
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-(2,4-dimethylphenyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110542668
1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110557982

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110575944) is 1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is Cc1ccc(C)c(N2C(=O)C(SC(C)C)=C(c3ccc(OC(C)C)cc3)C2=O)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is UMVLMODBRPAFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3S/c1-14(2)28-19-11-9-18(10-12-19)21-22(29-15(3)4)24(27)25(23(21)26)20-13-16(5)7-8-17(20)6/h7-15H,1-6H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 409.55 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110575944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).