2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione

C20H21NO4 — CID 11515611

IUPAC2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOc1ccc(CCCO)cc1
InChIInChI=1S/C20H21NO4/c22-13-3-5-15-8-10-16(11-9-15)25-14-4-12-21-19(23)17-6-1-2-7-18(17)20(21)24/h1-2,6-11,22H,3-5,12-14H2
InChIKeyYQRGYMADZXEYHY-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.68
Rot. Bonds8

About 2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione

2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione (PubChem CID 11515611) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione
PubChem CID11515611
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCOc1ccc(CCCO)cc1
InChIInChI=1S/C20H21NO4/c22-13-3-5-15-8-10-16(11-9-15)25-14-4-12-21-19(23)17-6-1-2-7-18(17)20(21)24/h1-2,6-11,22H,3-5,12-14H2
InChIKeyYQRGYMADZXEYHY-UHFFFAOYSA-N
XLogP2.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione (CID 11515611) is 2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCOc1ccc(CCCO)cc1.
What is the InChIKey of 2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione?
The InChIKey is YQRGYMADZXEYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c22-13-3-5-15-8-10-16(11-9-15)25-14-4-12-21-19(23)17-6-1-2-7-18(17)20(21)24/h1-2,6-11,22H,3-5,12-14H2.
What are the key properties of 2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione?
2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione has a molecular weight of 339.39 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 11515611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).