3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione

C25H29NO2S — CID 110573182

IUPAC3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(Sc2ccccc2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C25H29NO2S/c1-3-4-5-6-7-11-18-26-24(27)22(20-16-14-19(2)15-17-20)23(25(26)28)29-21-12-9-8-10-13-21/h8-10,12-17H,3-7,11,18H2,1-2H3
InChIKeyLZZOORMSWPQBHV-UHFFFAOYSA-N
MW407.58 g/mol
LogP6.23
Rot. Bonds10

About 3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione

3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110573182) has the molecular formula C25H29NO2S and a molecular weight of 407.58 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110573182
Molecular FormulaC25H29NO2S
Molecular Weight407.58 g/mol
Exact Mass407.19
IUPAC Name3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(Sc2ccccc2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C25H29NO2S/c1-3-4-5-6-7-11-18-26-24(27)22(20-16-14-19(2)15-17-20)23(25(26)28)29-21-12-9-8-10-13-21/h8-10,12-17H,3-7,11,18H2,1-2H3
InChIKeyLZZOORMSWPQBHV-UHFFFAOYSA-N
XLogP6.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione (CID 110573182) is 3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione is CCCCCCCCN1C(=O)C(Sc2ccccc2)=C(c2ccc(C)cc2)C1=O.
What is the InChIKey of 3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is LZZOORMSWPQBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2S/c1-3-4-5-6-7-11-18-26-24(27)22(20-16-14-19(2)15-17-20)23(25(26)28)29-21-12-9-8-10-13-21/h8-10,12-17H,3-7,11,18H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione?
3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 407.58 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110573182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).