5-(3-phenylpropoxy)isoindole-1,3-dione

C17H15NO3 — CID 56673197

IUPAC5-(3-phenylpropoxy)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(OCCCc3ccccc3)ccc21
InChIInChI=1S/C17H15NO3/c19-16-14-9-8-13(11-15(14)17(20)18-16)21-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,19,20)
InChIKeyNQNQRKGZTABJES-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.58
Rot. Bonds5

About 5-(3-phenylpropoxy)isoindole-1,3-dione

5-(3-phenylpropoxy)isoindole-1,3-dione (PubChem CID 56673197) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-(3-phenylpropoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(3-phenylpropoxy)isoindole-1,3-dione
PubChem CID56673197
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name5-(3-phenylpropoxy)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(OCCCc3ccccc3)ccc21
InChIInChI=1S/C17H15NO3/c19-16-14-9-8-13(11-15(14)17(20)18-16)21-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,19,20)
InChIKeyNQNQRKGZTABJES-UHFFFAOYSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-phenylpropoxy)isoindole-1,3-dione?
The IUPAC name of 5-(3-phenylpropoxy)isoindole-1,3-dione (CID 56673197) is 5-(3-phenylpropoxy)isoindole-1,3-dione.
What is the SMILES notation for 5-(3-phenylpropoxy)isoindole-1,3-dione?
The canonical SMILES for 5-(3-phenylpropoxy)isoindole-1,3-dione is O=C1NC(=O)c2cc(OCCCc3ccccc3)ccc21.
What is the InChIKey of 5-(3-phenylpropoxy)isoindole-1,3-dione?
The InChIKey is NQNQRKGZTABJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c19-16-14-9-8-13(11-15(14)17(20)18-16)21-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,19,20).
What are the key properties of 5-(3-phenylpropoxy)isoindole-1,3-dione?
5-(3-phenylpropoxy)isoindole-1,3-dione has a molecular weight of 281.31 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenylpropoxy)isoindole-1,3-dione is sourced from PubChem (CID 56673197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).