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

C20H19NO4 — CID 135006822

IUPACethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate
SMILESCCOC(=O)C(C(C)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19NO4/c1-3-25-20(24)17(13(2)14-9-5-4-6-10-14)21-18(22)15-11-7-8-12-16(15)19(21)23/h4-13,17H,3H2,1-2H3
InChIKeyISBYYYCRWWBBRH-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.02
Rot. Bonds5

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

ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate (PubChem CID 135006822) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate
PubChem CID135006822
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Nameethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate
SMILESCCOC(=O)C(C(C)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H19NO4/c1-3-25-20(24)17(13(2)14-9-5-4-6-10-14)21-18(22)15-11-7-8-12-16(15)19(21)23/h4-13,17H,3H2,1-2H3
InChIKeyISBYYYCRWWBBRH-UHFFFAOYSA-N
XLogP3.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
ethyl 3-(1,3-dioxoisoindol-2-yl)-2-nitro-3-phenylpropanoate
CID 102164379
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942428
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533950
ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate
CID 53378073
ethyl (2R,3S)-2-fluoro-3-phenylbutanoate
CID 102075314
ethyl (2R,3R)-2-fluoro-3-phenylbutanoate
CID 102075316
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51424214

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate?
The IUPAC name of ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate (CID 135006822) is ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate.
What is the SMILES notation for ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate?
The canonical SMILES for ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate is CCOC(=O)C(C(C)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate?
The InChIKey is ISBYYYCRWWBBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-3-25-20(24)17(13(2)14-9-5-4-6-10-14)21-18(22)15-11-7-8-12-16(15)19(21)23/h4-13,17H,3H2,1-2H3.
What are the key properties of ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate?
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate has a molecular weight of 337.38 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylbutanoate is sourced from PubChem (CID 135006822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).