[(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

C20H17NO4 — CID 7204640

IUPAC[(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OC/C=C/c1ccccc1)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C20H17NO4/c22-18-11-12-19(23)21(18)17-10-4-9-16(14-17)20(24)25-13-5-8-15-6-2-1-3-7-15/h1-10,14H,11-13H2/b8-5+
InChIKeyMKHWDFIDPJKGOS-VMPITWQZSA-N
MW335.36 g/mol
LogP3.21
Rot. Bonds5

About [(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

[(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 7204640) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID7204640
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name[(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OC/C=C/c1ccccc1)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C20H17NO4/c22-18-11-12-19(23)21(18)17-10-4-9-16(14-17)20(24)25-13-5-8-15-6-2-1-3-7-15/h1-10,14H,11-13H2/b8-5+
InChIKeyMKHWDFIDPJKGOS-VMPITWQZSA-N
XLogP3.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.21
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

3-phenylprop-2-enyl 3-hydroxybenzoate
CID 71953563
3-phenylprop-2-enyl 3-bromobenzoate
CID 4616313
[2-(benzylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204712
[2-(methylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204522
3-phenylprop-2-enyl 4-formylbenzoate
CID 163212040
(2-morpholin-4-yl-2-oxoethyl) 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204669
[2-(2-fluorophenyl)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204779
[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
(3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307116
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204781
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204495
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204721

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 7204640) is [(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is O=C(OC/C=C/c1ccccc1)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is MKHWDFIDPJKGOS-VMPITWQZSA-N. The full InChI is InChI=1S/C20H17NO4/c22-18-11-12-19(23)21(18)17-10-4-9-16(14-17)20(24)25-13-5-8-15-6-2-1-3-7-15/h1-10,14H,11-13H2/b8-5+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
[(E)-3-phenylprop-2-enyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 335.36 g/mol, XLogP of 3.21, 5 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-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 7204640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).