[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate

C21H21FN2O3 — CID 40726915

IUPAC[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H21FN2O3/c22-18-8-4-5-9-19(18)23-12-14-24(15-13-23)20(25)16-27-21(26)11-10-17-6-2-1-3-7-17/h1-11H,12-16H2/b11-10+
InChIKeyGWABULBAVXGFKO-ZHACJKMWSA-N
MW368.41 g/mol
LogP2.73
Rot. Bonds5

About [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 40726915) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID40726915
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H21FN2O3/c22-18-8-4-5-9-19(18)23-12-14-24(15-13-23)20(25)16-27-21(26)11-10-17-6-2-1-3-7-17/h1-11H,12-16H2/b11-10+
InChIKeyGWABULBAVXGFKO-ZHACJKMWSA-N
XLogP2.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 40726915) is [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCC(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is GWABULBAVXGFKO-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H21FN2O3/c22-18-8-4-5-9-19(18)23-12-14-24(15-13-23)20(25)16-27-21(26)11-10-17-6-2-1-3-7-17/h1-11H,12-16H2/b11-10+.
What are the key properties of [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 368.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 40726915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).