[(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

C21H19NO4 — CID 46816496

IUPAC[(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)OC/C=C/c1ccccc1)C2=O
InChIInChI=1S/C21H19NO4/c1-15-9-10-17-18(14-15)21(25)22(20(17)24)12-11-19(23)26-13-5-8-16-6-3-2-4-7-16/h2-10,14H,11-13H2,1H3/b8-5+
InChIKeyNWZLDESKFKZGEU-VMPITWQZSA-N
MW349.39 g/mol
LogP3.24
Rot. Bonds6

About [(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

[(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 46816496) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID46816496
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name[(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)OC/C=C/c1ccccc1)C2=O
InChIInChI=1S/C21H19NO4/c1-15-9-10-17-18(14-15)21(25)22(20(17)24)12-11-19(23)26-13-5-8-16-6-3-2-4-7-16/h2-10,14H,11-13H2,1H3/b8-5+
InChIKeyNWZLDESKFKZGEU-VMPITWQZSA-N
XLogP3.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.24
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-(1,3-dioxoisoindol-2-yl)propanoate
CID 42632109
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816811
1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392200
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
(1-amino-1-oxopropan-2-yl) 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816779
(2-methoxy-5-methylphenyl)methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55386366
(2-oxo-1,2-diphenylethyl) 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375209
[(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738610
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30792260
[3-(trifluoromethyl)phenyl]methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816578
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (CID 46816496) is [(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc2c(c1)C(=O)N(CCC(=O)OC/C=C/c1ccccc1)C2=O.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is NWZLDESKFKZGEU-VMPITWQZSA-N. The full InChI is InChI=1S/C21H19NO4/c1-15-9-10-17-18(14-15)21(25)22(20(17)24)12-11-19(23)26-13-5-8-16-6-3-2-4-7-16/h2-10,14H,11-13H2,1H3/b8-5+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
[(E)-3-phenylprop-2-enyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 349.39 g/mol, XLogP of 3.24, 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-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 46816496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).