1-phenylprop-2-enyl 4-(2,5-dioxopyrrolidin-1-yl)butanoate

C17H19NO4 — CID 166242807

IUPAC1-phenylprop-2-enyl 4-(2,5-dioxopyrrolidin-1-yl)butanoate
SMILESC=CC(OC(=O)CCCN1C(=O)CCC1=O)c1ccccc1
InChIInChI=1S/C17H19NO4/c1-2-14(13-7-4-3-5-8-13)22-17(21)9-6-12-18-15(19)10-11-16(18)20/h2-5,7-8,14H,1,6,9-12H2
InChIKeyZIFCAAQOPDDIJB-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.39
Rot. Bonds7

About 1-phenylprop-2-enyl 4-(2,5-dioxopyrrolidin-1-yl)butanoate

1-phenylprop-2-enyl 4-(2,5-dioxopyrrolidin-1-yl)butanoate (PubChem CID 166242807) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-phenylprop-2-enyl 4-(2,5-dioxopyrrolidin-1-yl)butanoate.

Molecular Properties

Compound Name1-phenylprop-2-enyl 4-(2,5-dioxopyrrolidin-1-yl)butanoate
PubChem CID166242807
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name1-phenylprop-2-enyl 4-(2,5-dioxopyrrolidin-1-yl)butanoate
SMILESC=CC(OC(=O)CCCN1C(=O)CCC1=O)c1ccccc1
InChIInChI=1S/C17H19NO4/c1-2-14(13-7-4-3-5-8-13)22-17(21)9-6-12-18-15(19)10-11-16(18)20/h2-5,7-8,14H,1,6,9-12H2
InChIKeyZIFCAAQOPDDIJB-UHFFFAOYSA-N
XLogP2.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylprop-2-enyl 4-(2,5-dioxopyrrolidin-1-yl)butanoate?
The IUPAC name of 1-phenylprop-2-enyl 4-(2,5-dioxopyrrolidin-1-yl)butanoate (CID 166242807) is 1-phenylprop-2-enyl 4-(2,5-dioxopyrrolidin-1-yl)butanoate.
What is the SMILES notation for 1-phenylprop-2-enyl 4-(2,5-dioxopyrrolidin-1-yl)butanoate?
The canonical SMILES for 1-phenylprop-2-enyl 4-(2,5-dioxopyrrolidin-1-yl)butanoate is C=CC(OC(=O)CCCN1C(=O)CCC1=O)c1ccccc1.
What is the InChIKey of 1-phenylprop-2-enyl 4-(2,5-dioxopyrrolidin-1-yl)butanoate?
The InChIKey is ZIFCAAQOPDDIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-2-14(13-7-4-3-5-8-13)22-17(21)9-6-12-18-15(19)10-11-16(18)20/h2-5,7-8,14H,1,6,9-12H2.
What are the key properties of 1-phenylprop-2-enyl 4-(2,5-dioxopyrrolidin-1-yl)butanoate?
1-phenylprop-2-enyl 4-(2,5-dioxopyrrolidin-1-yl)butanoate has a molecular weight of 301.34 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylprop-2-enyl 4-(2,5-dioxopyrrolidin-1-yl)butanoate is sourced from PubChem (CID 166242807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).