2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate

C21H21NO5 — CID 2680543

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO5/c1-14(2)13-27-16-9-7-15(8-10-16)21(25)26-12-11-22-19(23)17-5-3-4-6-18(17)20(22)24/h3-10,14H,11-13H2,1-2H3
InChIKeyKUKFNYYPCGSHRM-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.17
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate (PubChem CID 2680543) 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 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate
PubChem CID2680543
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO5/c1-14(2)13-27-16-9-7-15(8-10-16)21(25)26-12-11-22-19(23)17-5-3-4-6-18(17)20(22)24/h3-10,14H,11-13H2,1-2H3
InChIKeyKUKFNYYPCGSHRM-UHFFFAOYSA-N
XLogP3.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.17
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 4-propoxybenzoate
CID 7211840
2-(1,3-dioxoisoindol-2-yl)ethyl 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194690
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
CID 2629528
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275061
2-piperidin-1-ylethyl 4-(2-methylpropoxy)benzoate
CID 3518904
ethyl 4-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]benzoate
CID 26007482
butyl 4-(2-methylpropoxy)benzoate
CID 82186422
2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate
CID 7991343
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate
CID 9326697
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dithiolan-2-yl)benzoate
CID 7744408
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(ethylsulfamoyl)benzoate
CID 8568285

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate (CID 2680543) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate is CC(C)COc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate?
The InChIKey is KUKFNYYPCGSHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-14(2)13-27-16-9-7-15(8-10-16)21(25)26-12-11-22-19(23)17-5-3-4-6-18(17)20(22)24/h3-10,14H,11-13H2,1-2H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate has a molecular weight of 367.40 g/mol, XLogP of 3.17, 7 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 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 2680543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).