3-phenylprop-2-ynyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate

C22H19NO3 — CID 60584526

IUPAC3-phenylprop-2-ynyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)OCC#Cc1ccccc1
InChIInChI=1S/C22H19NO3/c24-21-9-4-16-23(21)20-13-10-19(11-14-20)12-15-22(25)26-17-5-8-18-6-2-1-3-7-18/h1-3,6-7,10-15H,4,9,16-17H2/b15-12+
InChIKeyCRGQGZVTKAAWNF-NTCAYCPXSA-N
MW345.40 g/mol
LogP3.42
Rot. Bonds4

About 3-phenylprop-2-ynyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate

3-phenylprop-2-ynyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate (PubChem CID 60584526) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-phenylprop-2-ynyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name3-phenylprop-2-ynyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
PubChem CID60584526
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name3-phenylprop-2-ynyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(N2CCCC2=O)cc1)OCC#Cc1ccccc1
InChIInChI=1S/C22H19NO3/c24-21-9-4-16-23(21)20-13-10-19(11-14-20)12-15-22(25)26-17-5-8-18-6-2-1-3-7-18/h1-3,6-7,10-15H,4,9,16-17H2/b15-12+
InChIKeyCRGQGZVTKAAWNF-NTCAYCPXSA-N
XLogP3.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-phenylmethoxyprop-2-enamide
CID 25490304
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 35844367
3-phenylprop-2-ynyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 52666175
4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 60584561
ethyl 3-[3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 54417365
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
CID 7571772
3-phenylprop-2-ynyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 75363601
(4,5-dimethyl-1,3-oxazol-2-yl)methyl 3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 71882458
(E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 27838110
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8650975
(E)-N-(2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 17439134

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-ynyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
The IUPAC name of 3-phenylprop-2-ynyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate (CID 60584526) is 3-phenylprop-2-ynyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for 3-phenylprop-2-ynyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for 3-phenylprop-2-ynyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate is O=C(/C=C/c1ccc(N2CCCC2=O)cc1)OCC#Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-ynyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
The InChIKey is CRGQGZVTKAAWNF-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H19NO3/c24-21-9-4-16-23(21)20-13-10-19(11-14-20)12-15-22(25)26-17-5-8-18-6-2-1-3-7-18/h1-3,6-7,10-15H,4,9,16-17H2/b15-12+.
What are the key properties of 3-phenylprop-2-ynyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
3-phenylprop-2-ynyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate has a molecular weight of 345.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-ynyl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 60584526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).