2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate

C21H21NO5 — CID 19226189

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate
SMILESCCOc1ccc(CCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO5/c1-2-26-16-10-7-15(8-11-16)9-12-19(23)27-14-13-22-20(24)17-5-3-4-6-18(17)21(22)25/h3-8,10-11H,2,9,12-14H2,1H3
InChIKeyNSTOTBQQKUNUKZ-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.86
Rot. Bonds8

About 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate

2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate (PubChem CID 19226189) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate
PubChem CID19226189
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate
SMILESCCOc1ccc(CCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO5/c1-2-26-16-10-7-15(8-11-16)9-12-19(23)27-14-13-22-20(24)17-5-3-4-6-18(17)21(22)25/h3-8,10-11H,2,9,12-14H2,1H3
InChIKeyNSTOTBQQKUNUKZ-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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-ethoxyphenoxy)acetate
CID 7606197
3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate
CID 110495054
3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
CID 110495074
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 55398248
2-[2-(4-ethylphenoxy)ethyl]isoindole-1,3-dione
CID 17368121
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid
CID 11725612
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate
CID 9326697
2-(4-fluorophenoxy)ethyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9362967
2-[3-[4-(3-hydroxypropyl)phenoxy]propyl]isoindole-1,3-dione
CID 11515611
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate (CID 19226189) is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate is CCOc1ccc(CCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate?
The InChIKey is NSTOTBQQKUNUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-2-26-16-10-7-15(8-11-16)9-12-19(23)27-14-13-22-20(24)17-5-3-4-6-18(17)21(22)25/h3-8,10-11H,2,9,12-14H2,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate 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 2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate is sourced from PubChem (CID 19226189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).