3-phenyl-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione

C25H21NO3S — CID 110561465

IUPAC3-phenyl-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccccc1N1C(=O)C(Sc2ccccc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C25H21NO3S/c1-17(2)29-21-16-10-9-15-20(21)26-24(27)22(18-11-5-3-6-12-18)23(25(26)28)30-19-13-7-4-8-14-19/h3-17H,1-2H3
InChIKeyKXKOEHLBXADKHU-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.55
Rot. Bonds6

About 3-phenyl-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione

3-phenyl-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110561465) has the molecular formula C25H21NO3S and a molecular weight of 415.51 g/mol. Its IUPAC name is 3-phenyl-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-phenyl-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110561465
Molecular FormulaC25H21NO3S
Molecular Weight415.51 g/mol
Exact Mass415.12
IUPAC Name3-phenyl-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccccc1N1C(=O)C(Sc2ccccc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C25H21NO3S/c1-17(2)29-21-16-10-9-15-20(21)26-24(27)22(18-11-5-3-6-12-18)23(25(26)28)30-19-13-7-4-8-14-19/h3-17H,1-2H3
InChIKeyKXKOEHLBXADKHU-UHFFFAOYSA-N
XLogP5.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-phenyl-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110561465) is 3-phenyl-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-phenyl-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-phenyl-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione is CC(C)Oc1ccccc1N1C(=O)C(Sc2ccccc2)=C(c2ccccc2)C1=O.
What is the InChIKey of 3-phenyl-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is KXKOEHLBXADKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3S/c1-17(2)29-21-16-10-9-15-20(21)26-24(27)22(18-11-5-3-6-12-18)23(25(26)28)30-19-13-7-4-8-14-19/h3-17H,1-2H3.
What are the key properties of 3-phenyl-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-phenyl-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 415.51 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110561465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).