3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate

C21H21NO5 — CID 110495054

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate
SMILESCCOc1ccc(CC(=O)OCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO5/c1-2-26-16-10-8-15(9-11-16)14-19(23)27-13-5-12-22-20(24)17-6-3-4-7-18(17)21(22)25/h3-4,6-11H,2,5,12-14H2,1H3
InChIKeyXLRXRQSUNUDZMW-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.86
Rot. Bonds8

About 3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate

3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate (PubChem CID 110495054) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate
PubChem CID110495054
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate
SMILESCCOc1ccc(CC(=O)OCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO5/c1-2-26-16-10-8-15(9-11-16)14-19(23)27-13-5-12-22-20(24)17-6-3-4-7-18(17)21(22)25/h3-4,6-11H,2,5,12-14H2,1H3
InChIKeyXLRXRQSUNUDZMW-UHFFFAOYSA-N
XLogP2.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate
CID 19226189
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-ethoxyphenoxy)acetate
CID 7606197
2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione
CID 11515611
3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
CID 110495069
2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione
CID 70493533
3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
CID 110495074
2-[2-(4-ethylphenoxy)ethyl]isoindole-1,3-dione
CID 17368121
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 55398248
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-(4-fluorophenoxy)ethyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9362967
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid
CID 11725612
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate (CID 110495054) is 3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate is CCOc1ccc(CC(=O)OCCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate?
The InChIKey is XLRXRQSUNUDZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-2-26-16-10-8-15(9-11-16)14-19(23)27-13-5-12-22-20(24)17-6-3-4-7-18(17)21(22)25/h3-4,6-11H,2,5,12-14H2,1H3.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate?
3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate has a molecular weight of 367.40 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate is sourced from PubChem (CID 110495054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).