4-hydroxy-2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-2H-pyrrol-5-one

C24H27NO5S — CID 58365266

IUPAC4-hydroxy-2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-2H-pyrrol-5-one
SMILESCOCCOc1ccccc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(SC)cc1
InChIInChI=1S/C24H27NO5S/c1-15(2)22(26)20-21(18-7-5-6-8-19(18)30-14-13-29-3)25(24(28)23(20)27)16-9-11-17(31-4)12-10-16/h5-12,15,21,27H,13-14H2,1-4H3
InChIKeyFAUMGXVGXGUWDI-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.56
Rot. Bonds9

About 4-hydroxy-2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-2H-pyrrol-5-one

4-hydroxy-2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-2H-pyrrol-5-one (PubChem CID 58365266) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-hydroxy-2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-2H-pyrrol-5-one
PubChem CID58365266
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Name4-hydroxy-2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-2H-pyrrol-5-one
SMILESCOCCOc1ccccc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(SC)cc1
InChIInChI=1S/C24H27NO5S/c1-15(2)22(26)20-21(18-7-5-6-8-19(18)30-14-13-29-3)25(24(28)23(20)27)16-9-11-17(31-4)12-10-16/h5-12,15,21,27H,13-14H2,1-4H3
InChIKeyFAUMGXVGXGUWDI-UHFFFAOYSA-N
XLogP4.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-2H-pyrrol-5-one (CID 58365266) is 4-hydroxy-2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-2H-pyrrol-5-one is COCCOc1ccccc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(SC)cc1.
What is the InChIKey of 4-hydroxy-2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-2H-pyrrol-5-one?
The InChIKey is FAUMGXVGXGUWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-15(2)22(26)20-21(18-7-5-6-8-19(18)30-14-13-29-3)25(24(28)23(20)27)16-9-11-17(31-4)12-10-16/h5-12,15,21,27H,13-14H2,1-4H3.
What are the key properties of 4-hydroxy-2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-2H-pyrrol-5-one?
4-hydroxy-2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-2H-pyrrol-5-one has a molecular weight of 441.55 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 58365266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).