2-[[3-(propoxymethyl)phenyl]methyl]isoindole-1,3-dione

C19H19NO3 — CID 139959284

IUPAC2-[[3-(propoxymethyl)phenyl]methyl]isoindole-1,3-dione
SMILESCCCOCc1cccc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H19NO3/c1-2-10-23-13-15-7-5-6-14(11-15)12-20-18(21)16-8-3-4-9-17(16)19(20)22/h3-9,11H,2,10,12-13H2,1H3
InChIKeyDGGLZEGYZWGQDJ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.41
Rot. Bonds6

About 2-[[3-(propoxymethyl)phenyl]methyl]isoindole-1,3-dione

2-[[3-(propoxymethyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 139959284) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[[3-(propoxymethyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-(propoxymethyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID139959284
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name2-[[3-(propoxymethyl)phenyl]methyl]isoindole-1,3-dione
SMILESCCCOCc1cccc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H19NO3/c1-2-10-23-13-15-7-5-6-14(11-15)12-20-18(21)16-8-3-4-9-17(16)19(20)22/h3-9,11H,2,10,12-13H2,1H3
InChIKeyDGGLZEGYZWGQDJ-UHFFFAOYSA-N
XLogP3.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.41
H-Bond Donors ≤ 50
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 2-[[3-(propoxymethyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-(propoxymethyl)phenyl]methyl]isoindole-1,3-dione (CID 139959284) is 2-[[3-(propoxymethyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-(propoxymethyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-(propoxymethyl)phenyl]methyl]isoindole-1,3-dione is CCCOCc1cccc(CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[[3-(propoxymethyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is DGGLZEGYZWGQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-2-10-23-13-15-7-5-6-14(11-15)12-20-18(21)16-8-3-4-9-17(16)19(20)22/h3-9,11H,2,10,12-13H2,1H3.
What are the key properties of 2-[[3-(propoxymethyl)phenyl]methyl]isoindole-1,3-dione?
2-[[3-(propoxymethyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 309.37 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(propoxymethyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 139959284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).