3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3H-2-benzofuran-1-one

C21H22N2O2 — CID 5389515

IUPAC3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3H-2-benzofuran-1-one
SMILESO=C1OC(N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C21H22N2O2/c24-21-19-11-5-4-10-18(19)20(25-21)23-15-13-22(14-16-23)12-6-9-17-7-2-1-3-8-17/h1-11,20H,12-16H2/b9-6+
InChIKeyZQLDYZHQNDUSEV-RMKNXTFCSA-N
MW334.42 g/mol
LogP3.19
Rot. Bonds4

About 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3H-2-benzofuran-1-one

3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3H-2-benzofuran-1-one (PubChem CID 5389515) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3H-2-benzofuran-1-one
PubChem CID5389515
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3H-2-benzofuran-1-one
SMILESO=C1OC(N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C21H22N2O2/c24-21-19-11-5-4-10-18(19)20(25-21)23-15-13-22(14-16-23)12-6-9-17-7-2-1-3-8-17/h1-11,20H,12-16H2/b9-6+
InChIKeyZQLDYZHQNDUSEV-RMKNXTFCSA-N
XLogP3.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3H-2-benzofuran-1-one (CID 5389515) is 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3H-2-benzofuran-1-one is O=C1OC(N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3H-2-benzofuran-1-one?
The InChIKey is ZQLDYZHQNDUSEV-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-21-19-11-5-4-10-18(19)20(25-21)23-15-13-22(14-16-23)12-6-9-17-7-2-1-3-8-17/h1-11,20H,12-16H2/b9-6+.
What are the key properties of 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3H-2-benzofuran-1-one?
3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3H-2-benzofuran-1-one has a molecular weight of 334.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 5389515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).