2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylbutanoate

C20H19NO4 — CID 4985591

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylbutanoate
SMILESCCC(C(=O)OCCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C20H19NO4/c1-2-15(14-8-4-3-5-9-14)20(24)25-13-12-21-18(22)16-10-6-7-11-17(16)19(21)23/h3-11,15H,2,12-13H2,1H3
InChIKeyATWZCHGDWRPLDI-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.02
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylbutanoate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylbutanoate (PubChem CID 4985591) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylbutanoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylbutanoate
PubChem CID4985591
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylbutanoate
SMILESCCC(C(=O)OCCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C20H19NO4/c1-2-15(14-8-4-3-5-9-14)20(24)25-13-12-21-18(22)16-10-6-7-11-17(16)19(21)23/h3-11,15H,2,12-13H2,1H3
InChIKeyATWZCHGDWRPLDI-UHFFFAOYSA-N
XLogP3.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Phthaloyl-DL-phenylalanine
CID 227754
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207
1H-Isoindole-1,3(2H)-dione, 2-(2-(acetyloxy)ethyl)-
CID 79597
2,2'-(Oxybis(ethane-2,1-diyl))bis(isoindoline-1,3-dione)
CID 247817
Propyl 2-(1,3-dioxoisoindolin-2-yl)acetate
CID 648307
N-Phthaloylglycine tert.-butyl ester
CID 239996
Methyl 2-phthalimidoacetate
CID 277790
2-Phthalimidoacetaldehyde Diethyl Acetal
CID 315286
2-(5,7-dioxo-5,7-dihydro-6H-dibenzo[c,e]azepin-6-yl)ethyl propionate
CID 714766
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2397430
methyl 3-(2-fluorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 3714372

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylbutanoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylbutanoate (CID 4985591) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylbutanoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylbutanoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylbutanoate is CCC(C(=O)OCCN1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylbutanoate?
The InChIKey is ATWZCHGDWRPLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-2-15(14-8-4-3-5-9-14)20(24)25-13-12-21-18(22)16-10-6-7-11-17(16)19(21)23/h3-11,15H,2,12-13H2,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylbutanoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylbutanoate has a molecular weight of 337.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylbutanoate is sourced from PubChem (CID 4985591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).