(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

C22H20F3NO3 — CID 7514653

IUPAC(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C22H20F3NO3/c23-22(24,25)19-6-2-1-5-16(19)9-12-20(27)17-7-10-18(11-8-17)29-15-21(28)26-13-3-4-14-26/h1-2,5-12H,3-4,13-15H2/b12-9+
InChIKeyCYZVGNNIZPQSGR-FMIVXFBMSA-N
MW403.40 g/mol
LogP4.60
Rot. Bonds6

About (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 7514653) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID7514653
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C22H20F3NO3/c23-22(24,25)19-6-2-1-5-16(19)9-12-20(27)17-7-10-18(11-8-17)29-15-21(28)26-13-3-4-14-26/h1-2,5-12H,3-4,13-15H2/b12-9+
InChIKeyCYZVGNNIZPQSGR-FMIVXFBMSA-N
XLogP4.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 7514653) is (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(OCC(=O)N2CCCC2)cc1.
What is the InChIKey of (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is CYZVGNNIZPQSGR-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H20F3NO3/c23-22(24,25)19-6-2-1-5-16(19)9-12-20(27)17-7-10-18(11-8-17)29-15-21(28)26-13-3-4-14-26/h1-2,5-12H,3-4,13-15H2/b12-9+.
What are the key properties of (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 403.40 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 7514653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).