5-pentoxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one

C17H23NO4S — CID 6450623

IUPAC5-pentoxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one
SMILESCCCCCOC1CCC(=O)N1S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H23NO4S/c1-2-3-7-13-22-17-11-10-16(19)18(17)23(20,21)14-12-15-8-5-4-6-9-15/h4-6,8-9,12,14,17H,2-3,7,10-11,13H2,1H3/b14-12+
InChIKeyXYPQOINYDUCKGS-WYMLVPIESA-N
MW337.44 g/mol
LogP3.14
Rot. Bonds8

About 5-pentoxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one

5-pentoxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one (PubChem CID 6450623) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 5-pentoxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name5-pentoxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one
PubChem CID6450623
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name5-pentoxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one
SMILESCCCCCOC1CCC(=O)N1S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H23NO4S/c1-2-3-7-13-22-17-11-10-16(19)18(17)23(20,21)14-12-15-8-5-4-6-9-15/h4-6,8-9,12,14,17H,2-3,7,10-11,13H2,1H3/b14-12+
InChIKeyXYPQOINYDUCKGS-WYMLVPIESA-N
XLogP3.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-pentoxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one?
The IUPAC name of 5-pentoxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one (CID 6450623) is 5-pentoxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one.
What is the SMILES notation for 5-pentoxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one?
The canonical SMILES for 5-pentoxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one is CCCCCOC1CCC(=O)N1S(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of 5-pentoxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one?
The InChIKey is XYPQOINYDUCKGS-WYMLVPIESA-N. The full InChI is InChI=1S/C17H23NO4S/c1-2-3-7-13-22-17-11-10-16(19)18(17)23(20,21)14-12-15-8-5-4-6-9-15/h4-6,8-9,12,14,17H,2-3,7,10-11,13H2,1H3/b14-12+.
What are the key properties of 5-pentoxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one?
5-pentoxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one has a molecular weight of 337.44 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentoxy-1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-2-one is sourced from PubChem (CID 6450623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).