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

C23H25NO4S — CID 110575871

IUPAC1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(SC(C)C)=C(c3ccc(OC(C)C)cc3)C2=O)cc1
InChIInChI=1S/C23H25NO4S/c1-14(2)28-19-10-6-16(7-11-19)20-21(29-15(3)4)23(26)24(22(20)25)17-8-12-18(27-5)13-9-17/h6-15H,1-5H3
InChIKeyWRIIFBNBFMYNAD-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.91
Rot. Bonds7

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

1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110575871) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110575871
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(SC(C)C)=C(c3ccc(OC(C)C)cc3)C2=O)cc1
InChIInChI=1S/C23H25NO4S/c1-14(2)28-19-10-6-16(7-11-19)20-21(29-15(3)4)23(26)24(22(20)25)17-8-12-18(27-5)13-9-17/h6-15H,1-5H3
InChIKeyWRIIFBNBFMYNAD-UHFFFAOYSA-N
XLogP4.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-ylmethylsulfanyl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575872
1-(2,5-dimethylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110575944
3-phenyl-4-phenylsulfanyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561367
1-(4-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110576129
3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564982
1-(3-methoxyphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574859
1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577522
1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110557982
4-[3-(4-ethoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzonitrile
CID 110548003
3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110571272
3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110570416
1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110561498

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110575871) is 1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is COc1ccc(N2C(=O)C(SC(C)C)=C(c3ccc(OC(C)C)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is WRIIFBNBFMYNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-14(2)28-19-10-6-16(7-11-19)20-21(29-15(3)4)23(26)24(22(20)25)17-8-12-18(27-5)13-9-17/h6-15H,1-5H3.
What are the key properties of 1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 411.52 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110575871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).