2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate

C21H19NO6 — CID 9326697

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H19NO6/c1-2-18(23)14-7-9-15(10-8-14)28-13-19(24)27-12-11-22-20(25)16-5-3-4-6-17(16)21(22)26/h3-10H,2,11-13H2,1H3
InChIKeyMVPPVYVVEJLRRQ-UHFFFAOYSA-N
MW381.38 g/mol
LogP2.50
Rot. Bonds8

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate (PubChem CID 9326697) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate
PubChem CID9326697
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H19NO6/c1-2-18(23)14-7-9-15(10-8-14)28-13-19(24)27-12-11-22-20(25)16-5-3-4-6-17(16)21(22)26/h3-10H,2,11-13H2,1H3
InChIKeyMVPPVYVVEJLRRQ-UHFFFAOYSA-N
XLogP2.50
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840
2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate
CID 19226189
3-methylbutyl 2-(4-propanoylphenoxy)acetate
CID 86914486
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenylphenoxy)acetate
CID 8920001
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate
CID 2680543
ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate
CID 14536972
2-[2-(4-ethylphenoxy)ethyl]isoindole-1,3-dione
CID 17368121
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
CID 2629528
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662
3-(1,3-dioxoisoindol-2-yl)propyl 2-(4-ethoxyphenyl)acetate
CID 110495054

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate (CID 9326697) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate?
The InChIKey is MVPPVYVVEJLRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-2-18(23)14-7-9-15(10-8-14)28-13-19(24)27-12-11-22-20(25)16-5-3-4-6-17(16)21(22)26/h3-10H,2,11-13H2,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate has a molecular weight of 381.38 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate is sourced from PubChem (CID 9326697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).