2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione

C22H25NO4 — CID 90319157

IUPAC2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
SMILESCCCCCCOc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H25NO4/c1-2-3-4-7-15-26-17-10-12-18(13-11-17)27-16-14-23-21(24)19-8-5-6-9-20(19)22(23)25/h5-6,8-13H,2-4,7,14-16H2,1H3
InChIKeyZYTMLSPDRNXGTD-UHFFFAOYSA-N
MW367.44 g/mol
LogP4.32
Rot. Bonds10

About 2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione

2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione (PubChem CID 90319157) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is 2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
PubChem CID90319157
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
SMILESCCCCCCOc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H25NO4/c1-2-3-4-7-15-26-17-10-12-18(13-11-17)27-16-14-23-21(24)19-8-5-6-9-20(19)22(23)25/h5-6,8-13H,2-4,7,14-16H2,1H3
InChIKeyZYTMLSPDRNXGTD-UHFFFAOYSA-N
XLogP4.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
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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Related Compounds

2-[2-(4-ethylphenoxy)ethyl]isoindole-1,3-dione
CID 17368121
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
2-[2-(4-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 2230352
2-[2-(3-propoxyphenoxy)ethyl]isoindole-1,3-dione
CID 69097570
2-[(4-octoxyphenyl)methoxy]isoindole-1,3-dione
CID 19969096
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione
CID 159194160
2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione
CID 70493533
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]benzonitrile
CID 7670851
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione (CID 90319157) is 2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione is CCCCCCOc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione?
The InChIKey is ZYTMLSPDRNXGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-2-3-4-7-15-26-17-10-12-18(13-11-17)27-16-14-23-21(24)19-8-5-6-9-20(19)22(23)25/h5-6,8-13H,2-4,7,14-16H2,1H3.
What are the key properties of 2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione?
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione has a molecular weight of 367.44 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 90319157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).