4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one

C21H23NO4S — CID 25261944

IUPAC4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one
SMILESCCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(CO)cc2)C1=O
InChIInChI=1S/C21H23NO4S/c1-3-12-22-13-19(16-8-10-18(11-9-16)27(2,25)26)20(21(22)24)17-6-4-15(14-23)5-7-17/h4-11,23H,3,12-14H2,1-2H3
InChIKeyHOQRPUGACQIBBI-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.75
Rot. Bonds6

About 4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one

4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one (PubChem CID 25261944) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one
PubChem CID25261944
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one
SMILESCCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(CO)cc2)C1=O
InChIInChI=1S/C21H23NO4S/c1-3-12-22-13-19(16-8-10-18(11-9-16)27(2,25)26)20(21(22)24)17-6-4-15(14-23)5-7-17/h4-11,23H,3,12-14H2,1-2H3
InChIKeyHOQRPUGACQIBBI-UHFFFAOYSA-N
XLogP2.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one?
The IUPAC name of 4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one (CID 25261944) is 4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one.
What is the SMILES notation for 4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one?
The canonical SMILES for 4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one is CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(CO)cc2)C1=O.
What is the InChIKey of 4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one?
The InChIKey is HOQRPUGACQIBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-3-12-22-13-19(16-8-10-18(11-9-16)27(2,25)26)20(21(22)24)17-6-4-15(14-23)5-7-17/h4-11,23H,3,12-14H2,1-2H3.
What are the key properties of 4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one?
4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one has a molecular weight of 385.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)phenyl]-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 25261944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).