[(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

C20H17NO4 — CID 42632109

IUPAC[(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)OC/C=C/c1ccccc1
InChIInChI=1S/C20H17NO4/c22-18(25-14-6-9-15-7-2-1-3-8-15)12-13-21-19(23)16-10-4-5-11-17(16)20(21)24/h1-11H,12-14H2/b9-6+
InChIKeyXZYCUZQXPSNIRA-RMKNXTFCSA-N
MW335.36 g/mol
LogP2.93
Rot. Bonds6

About [(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

[(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 42632109) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID42632109
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name[(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)OC/C=C/c1ccccc1
InChIInChI=1S/C20H17NO4/c22-18(25-14-6-9-15-7-2-1-3-8-15)12-13-21-19(23)16-10-4-5-11-17(16)20(21)24/h1-11H,12-14H2/b9-6+
InChIKeyXZYCUZQXPSNIRA-RMKNXTFCSA-N
XLogP2.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.93
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

[(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816496
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid
CID 154188751
5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate
CID 2304663
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 23906269
[(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738610
[(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 174922543
(2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3379267
3-phenylprop-2-enyl undec-10-enoate
CID 5058041
2-[3-(1,3-dioxoisoindol-2-yl)-3-oxopropyl]isoindole-1,3-dione
CID 23374871

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 42632109) is [(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is O=C(CCN1C(=O)c2ccccc2C1=O)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is XZYCUZQXPSNIRA-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H17NO4/c22-18(25-14-6-9-15-7-2-1-3-8-15)12-13-21-19(23)16-10-4-5-11-17(16)20(21)24/h1-11H,12-14H2/b9-6+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
[(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 335.36 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 42632109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).