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

C19H17NO4 — CID 3103008

IUPACethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO4/c1-2-24-19(23)16(12-13-8-4-3-5-9-13)20-17(21)14-10-6-7-11-15(14)18(20)22/h3-11,16H,2,12H2,1H3
InChIKeyDYGUJTAGRHYCOM-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.46
Rot. Bonds5

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

ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 3103008) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID3103008
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Nameethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17NO4/c1-2-24-19(23)16(12-13-8-4-3-5-9-13)20-17(21)14-10-6-7-11-15(14)18(20)22/h3-11,16H,2,12H2,1H3
InChIKeyDYGUJTAGRHYCOM-UHFFFAOYSA-N
XLogP2.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.46
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-L-glutamic acid
CID 160453
2-Phthalimidobutyrolactone
CID 2783926
2-Phthalimidopropionic acid
CID 86884
N-Phthaloyl-DL-phenylalanine
CID 227754
alpha-Phthalimidopropiophenone
CID 519663
N-Phthaloyl-DL-glutamic acid
CID 92225
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
Phthalimide, N-((morpholinocarbonyl)methyl)-
CID 95006
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylbutanoic acid
CID 138417
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207
Pht-Ala-OH
CID 720644

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 3103008) is ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is DYGUJTAGRHYCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-2-24-19(23)16(12-13-8-4-3-5-9-13)20-17(21)14-10-6-7-11-15(14)18(20)22/h3-11,16H,2,12H2,1H3.
What are the key properties of ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 323.35 g/mol, XLogP of 2.46, 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-phenylpropanoate is sourced from PubChem (CID 3103008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).