2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethyl propaneperoxoate

C23H23NO6S2 — CID 174207642

IUPAC2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethyl propaneperoxoate
SMILESCCC(=O)OOCCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C23H23NO6S2/c1-2-19(25)30-29-16-15-28-14-13-24-22(26)20(31-17-9-5-3-6-10-17)21(23(24)27)32-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3
InChIKeyDBFXECFJWZCLKY-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.05
Rot. Bonds12

About 2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethyl propaneperoxoate

2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethyl propaneperoxoate (PubChem CID 174207642) has the molecular formula C23H23NO6S2 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethyl propaneperoxoate.

Molecular Properties

Compound Name2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethyl propaneperoxoate
PubChem CID174207642
Molecular FormulaC23H23NO6S2
Molecular Weight473.57 g/mol
Exact Mass473.10
IUPAC Name2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethyl propaneperoxoate
SMILESCCC(=O)OOCCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C23H23NO6S2/c1-2-19(25)30-29-16-15-28-14-13-24-22(26)20(31-17-9-5-3-6-10-17)21(23(24)27)32-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3
InChIKeyDBFXECFJWZCLKY-UHFFFAOYSA-N
XLogP4.05
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethyl propaneperoxoate?
The IUPAC name of 2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethyl propaneperoxoate (CID 174207642) is 2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethyl propaneperoxoate.
What is the SMILES notation for 2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethyl propaneperoxoate?
The canonical SMILES for 2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethyl propaneperoxoate is CCC(=O)OOCCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O.
What is the InChIKey of 2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethyl propaneperoxoate?
The InChIKey is DBFXECFJWZCLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S2/c1-2-19(25)30-29-16-15-28-14-13-24-22(26)20(31-17-9-5-3-6-10-17)21(23(24)27)32-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3.
What are the key properties of 2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethyl propaneperoxoate?
2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethyl propaneperoxoate has a molecular weight of 473.57 g/mol, XLogP of 4.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethyl propaneperoxoate is sourced from PubChem (CID 174207642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).