5-[(E)-3-phenylprop-2-enoxy]isoindole-1,3-dione

C17H13NO3 — CID 56659354

IUPAC5-[(E)-3-phenylprop-2-enoxy]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(OC/C=C/c3ccccc3)ccc21
InChIInChI=1S/C17H13NO3/c19-16-14-9-8-13(11-15(14)17(20)18-16)21-10-4-7-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,18,19,20)/b7-4+
InChIKeySITDERYOLJDQJU-QPJJXVBHSA-N
MW279.29 g/mol
LogP2.66
Rot. Bonds4

About 5-[(E)-3-phenylprop-2-enoxy]isoindole-1,3-dione

5-[(E)-3-phenylprop-2-enoxy]isoindole-1,3-dione (PubChem CID 56659354) has the molecular formula C17H13NO3 and a molecular weight of 279.29 g/mol. Its IUPAC name is 5-[(E)-3-phenylprop-2-enoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(E)-3-phenylprop-2-enoxy]isoindole-1,3-dione
PubChem CID56659354
Molecular FormulaC17H13NO3
Molecular Weight279.29 g/mol
Exact Mass279.09
IUPAC Name5-[(E)-3-phenylprop-2-enoxy]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(OC/C=C/c3ccccc3)ccc21
InChIInChI=1S/C17H13NO3/c19-16-14-9-8-13(11-15(14)17(20)18-16)21-10-4-7-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,18,19,20)/b7-4+
InChIKeySITDERYOLJDQJU-QPJJXVBHSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-phenylprop-2-enoxy]isoindole-1,3-dione?
The IUPAC name of 5-[(E)-3-phenylprop-2-enoxy]isoindole-1,3-dione (CID 56659354) is 5-[(E)-3-phenylprop-2-enoxy]isoindole-1,3-dione.
What is the SMILES notation for 5-[(E)-3-phenylprop-2-enoxy]isoindole-1,3-dione?
The canonical SMILES for 5-[(E)-3-phenylprop-2-enoxy]isoindole-1,3-dione is O=C1NC(=O)c2cc(OC/C=C/c3ccccc3)ccc21.
What is the InChIKey of 5-[(E)-3-phenylprop-2-enoxy]isoindole-1,3-dione?
The InChIKey is SITDERYOLJDQJU-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H13NO3/c19-16-14-9-8-13(11-15(14)17(20)18-16)21-10-4-7-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,18,19,20)/b7-4+.
What are the key properties of 5-[(E)-3-phenylprop-2-enoxy]isoindole-1,3-dione?
5-[(E)-3-phenylprop-2-enoxy]isoindole-1,3-dione has a molecular weight of 279.29 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-phenylprop-2-enoxy]isoindole-1,3-dione is sourced from PubChem (CID 56659354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).