5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate

C21H19NO6 — CID 53309734

IUPAC5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)ON1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C21H19NO6/c1-14(15-8-3-2-4-9-15)27-18(23)12-7-13-19(24)28-22-20(25)16-10-5-6-11-17(16)21(22)26/h2-6,8-11,14H,7,12-13H2,1H3
InChIKeyOXASTLHOPPTYAO-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.22
Rot. Bonds7

About 5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate

5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate (PubChem CID 53309734) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is 5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate.

Molecular Properties

Compound Name5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate
PubChem CID53309734
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)ON1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C21H19NO6/c1-14(15-8-3-2-4-9-15)27-18(23)12-7-13-19(24)28-22-20(25)16-10-5-6-11-17(16)21(22)26/h2-6,8-11,14H,7,12-13H2,1H3
InChIKeyOXASTLHOPPTYAO-UHFFFAOYSA-N
XLogP3.22
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.22
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

(1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate
CID 176730322
1-phenylethyl 4-(propan-2-ylamino)butanoate
CID 61278056
1-[4-(2-phenylphenyl)phenyl]ethyl undecanoate
CID 139693617
methane;1-phenylethyl butanoate
CID 175131064
5-O-(2-methylhexan-3-yl) 1-O-(1-phenylethyl) pentanedioate
CID 91703850
1-phenylethyl 4-(tert-butylamino)butanoate
CID 160511213
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
[(1R)-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926307
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574

Frequently Asked Questions

What is the IUPAC name of 5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate?
The IUPAC name of 5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate (CID 53309734) is 5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate.
What is the SMILES notation for 5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate?
The canonical SMILES for 5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate is CC(OC(=O)CCCC(=O)ON1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate?
The InChIKey is OXASTLHOPPTYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-14(15-8-3-2-4-9-15)27-18(23)12-7-13-19(24)28-22-20(25)16-10-5-6-11-17(16)21(22)26/h2-6,8-11,14H,7,12-13H2,1H3.
What are the key properties of 5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate?
5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate has a molecular weight of 381.38 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-phenylethyl) pentanedioate is sourced from PubChem (CID 53309734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).