1-[(E)-3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]azetidine-2,4-dione

C15H15NO4 — CID 161061998

IUPAC1-[(E)-3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]azetidine-2,4-dione
SMILESO=C1CC(=O)N1C/C=C/c1ccc(C2OCCO2)cc1
InChIInChI=1S/C15H15NO4/c17-13-10-14(18)16(13)7-1-2-11-3-5-12(6-4-11)15-19-8-9-20-15/h1-6,15H,7-10H2/b2-1+
InChIKeyXXJSUUOYIXAMOD-OWOJBTEDSA-N
MW273.29 g/mol
LogP1.50
Rot. Bonds4

About 1-[(E)-3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]azetidine-2,4-dione

1-[(E)-3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]azetidine-2,4-dione (PubChem CID 161061998) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-[(E)-3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]azetidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]azetidine-2,4-dione
PubChem CID161061998
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name1-[(E)-3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]azetidine-2,4-dione
SMILESO=C1CC(=O)N1C/C=C/c1ccc(C2OCCO2)cc1
InChIInChI=1S/C15H15NO4/c17-13-10-14(18)16(13)7-1-2-11-3-5-12(6-4-11)15-19-8-9-20-15/h1-6,15H,7-10H2/b2-1+
InChIKeyXXJSUUOYIXAMOD-OWOJBTEDSA-N
XLogP1.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]azetidine-2,4-dione?
The IUPAC name of 1-[(E)-3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]azetidine-2,4-dione (CID 161061998) is 1-[(E)-3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]azetidine-2,4-dione.
What is the SMILES notation for 1-[(E)-3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]azetidine-2,4-dione?
The canonical SMILES for 1-[(E)-3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]azetidine-2,4-dione is O=C1CC(=O)N1C/C=C/c1ccc(C2OCCO2)cc1.
What is the InChIKey of 1-[(E)-3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]azetidine-2,4-dione?
The InChIKey is XXJSUUOYIXAMOD-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H15NO4/c17-13-10-14(18)16(13)7-1-2-11-3-5-12(6-4-11)15-19-8-9-20-15/h1-6,15H,7-10H2/b2-1+.
What are the key properties of 1-[(E)-3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]azetidine-2,4-dione?
1-[(E)-3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]azetidine-2,4-dione has a molecular weight of 273.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl]azetidine-2,4-dione is sourced from PubChem (CID 161061998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).