5-hydroxy-5-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one

C28H29NO2S — CID 100993901

IUPAC5-hydroxy-5-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one
SMILESCC1(O)C(c2ccccc2)=C(c2ccccc2)C(=O)N1CCCCCSc1ccccc1
InChIInChI=1S/C28H29NO2S/c1-28(31)26(23-16-8-3-9-17-23)25(22-14-6-2-7-15-22)27(30)29(28)20-12-5-13-21-32-24-18-10-4-11-19-24/h2-4,6-11,14-19,31H,5,12-13,20-21H2,1H3
InChIKeySIMHDJQQLSHIAB-UHFFFAOYSA-N
MW443.61 g/mol
LogP6.11
Rot. Bonds9

About 5-hydroxy-5-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one

5-hydroxy-5-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one (PubChem CID 100993901) has the molecular formula C28H29NO2S and a molecular weight of 443.61 g/mol. Its IUPAC name is 5-hydroxy-5-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one.

Molecular Properties

Compound Name5-hydroxy-5-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one
PubChem CID100993901
Molecular FormulaC28H29NO2S
Molecular Weight443.61 g/mol
Exact Mass443.19
IUPAC Name5-hydroxy-5-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one
SMILESCC1(O)C(c2ccccc2)=C(c2ccccc2)C(=O)N1CCCCCSc1ccccc1
InChIInChI=1S/C28H29NO2S/c1-28(31)26(23-16-8-3-9-17-23)25(22-14-6-2-7-15-22)27(30)29(28)20-12-5-13-21-32-24-18-10-4-11-19-24/h2-4,6-11,14-19,31H,5,12-13,20-21H2,1H3
InChIKeySIMHDJQQLSHIAB-UHFFFAOYSA-N
XLogP6.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.61
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-({[Benzyl(ethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2361989
2-(4-cyclopropylsulfanyl-phenyl)-N-((1R,2R)-2-hydroxy-1-methyl-2-phenyl-ethyl)-N-methyl-acetamide
CID 59347116
N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 67189432
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 67189434
2-(4-cyclopropylsulfanylphenyl)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
CID 67190311
2-(4-cyclopropylsulfanylphenyl)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide
CID 67484345
2-(4-cyclopropylsulfanylphenyl)-N-[(1R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
CID 90751935
1-Butyl-5-hydroxy-3,4,5-triphenylpyrrol-2-one
CID 10221580
2-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)-2H-pyrrol-5-one
CID 10502617
3-phenyl-1-(5-phenylsulfanylpentyl)-5,6,7,7a-tetrahydro-4H-indol-2-one
CID 10572557
7a-Hydroxy-3-phenyl-1-(5-phenylsulfanylpentyl)-4,5,6,7-tetrahydroindol-2-one
CID 10621398
5-Hydroxy-3,4,5-triphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one
CID 10649226

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one?
The IUPAC name of 5-hydroxy-5-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one (CID 100993901) is 5-hydroxy-5-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one.
What is the SMILES notation for 5-hydroxy-5-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one?
The canonical SMILES for 5-hydroxy-5-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one is CC1(O)C(c2ccccc2)=C(c2ccccc2)C(=O)N1CCCCCSc1ccccc1.
What is the InChIKey of 5-hydroxy-5-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one?
The InChIKey is SIMHDJQQLSHIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO2S/c1-28(31)26(23-16-8-3-9-17-23)25(22-14-6-2-7-15-22)27(30)29(28)20-12-5-13-21-32-24-18-10-4-11-19-24/h2-4,6-11,14-19,31H,5,12-13,20-21H2,1H3.
What are the key properties of 5-hydroxy-5-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one?
5-hydroxy-5-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one has a molecular weight of 443.61 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-methyl-3,4-diphenyl-1-(5-phenylsulfanylpentyl)pyrrol-2-one is sourced from PubChem (CID 100993901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).