(4-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate

C21H21NO7S — CID 3841326

IUPAC(4-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
SMILESCCOc1ccc(OC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO7S/c1-3-28-14-8-10-15(11-9-14)29-21(25)18(12-13-30(2,26)27)22-19(23)16-6-4-5-7-17(16)20(22)24/h4-11,18H,3,12-13H2,1-2H3
InChIKeyYUEOONHLUJHTHY-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.09
Rot. Bonds8

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

(4-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (PubChem CID 3841326) has the molecular formula C21H21NO7S and a molecular weight of 431.47 g/mol. Its IUPAC name is (4-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
PubChem CID3841326
Molecular FormulaC21H21NO7S
Molecular Weight431.47 g/mol
Exact Mass431.10
IUPAC Name(4-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
SMILESCCOc1ccc(OC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO7S/c1-3-28-14-8-10-15(11-9-14)29-21(25)18(12-13-30(2,26)27)22-19(23)16-6-4-5-7-17(16)20(22)24/h4-11,18H,3,12-13H2,1-2H3
InChIKeyYUEOONHLUJHTHY-UHFFFAOYSA-N
XLogP2.09
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-ethoxyphenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 734115
4-methoxyphenyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 2937346
2-[2-(4-methoxyphenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 4367024
4-fluorophenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 740914
4-(acetylamino)phenyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfonyl)butanoate
CID 2950382
methyl 4-({[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfonyl)butanoyl]oxy}methyl)benzoate
CID 2959241
4-acetylphenyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfonyl)butanoate
CID 2965090
4-[3-methoxy-3-oxo-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propyl]phenyl 2-methylbenzenecarboxylate
CID 3406491
2-[2-(4-Ethoxyphenoxy)ethyl]isoindole-1,3-dione
CID 16520878
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid 4-ethyl-phenyl ester
CID 679778
4-methoxyphenyl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoate
CID 891156
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl (4-methoxyphenoxy)acetate
CID 1186683

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The IUPAC name of (4-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate (CID 3841326) is (4-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate.
What is the SMILES notation for (4-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The canonical SMILES for (4-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is CCOc1ccc(OC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (4-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
The InChIKey is YUEOONHLUJHTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7S/c1-3-28-14-8-10-15(11-9-14)29-21(25)18(12-13-30(2,26)27)22-19(23)16-6-4-5-7-17(16)20(22)24/h4-11,18H,3,12-13H2,1-2H3.
What are the key properties of (4-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate?
(4-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate has a molecular weight of 431.47 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate is sourced from PubChem (CID 3841326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).