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

C19H15NO3 — CID 155919875

IUPAC2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione
SMILESC#Cc1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H15NO3/c1-2-14-8-10-15(11-9-14)23-13-5-12-20-18(21)16-6-3-4-7-17(16)19(20)22/h1,3-4,6-11H,5,12-13H2
InChIKeyQHYNYNXUJPQPTK-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.73
Rot. Bonds5

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

2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione (PubChem CID 155919875) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione
PubChem CID155919875
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Name2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione
SMILESC#Cc1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H15NO3/c1-2-14-8-10-15(11-9-14)23-13-5-12-20-18(21)16-6-3-4-7-17(16)19(20)22/h1,3-4,6-11H,5,12-13H2
InChIKeyQHYNYNXUJPQPTK-UHFFFAOYSA-N
XLogP2.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.73
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione
CID 155919873
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione
CID 11515611
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile
CID 7670851
2-[2-(4-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 2230352
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
2-[3-[4-[(cyclopropylamino)methyl]phenoxy]propyl]isoindole-1,3-dione
CID 118759856
2-[2-(4-ethylphenoxy)ethyl]isoindole-1,3-dione
CID 17368121

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione (CID 155919875) is 2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione is C#Cc1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione?
The InChIKey is QHYNYNXUJPQPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3/c1-2-14-8-10-15(11-9-14)23-13-5-12-20-18(21)16-6-3-4-7-17(16)19(20)22/h1,3-4,6-11H,5,12-13H2.
What are the key properties of 2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione?
2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione has a molecular weight of 305.33 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione is sourced from PubChem (CID 155919875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).