3-[4-(3-phenylprop-2-enyl)piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one

C21H24N2O2+2 — CID 4607852

IUPAC3-[4-(3-phenylprop-2-enyl)piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one
SMILESO=C1OC([NH+]2CC[NH+](CC=Cc3ccccc3)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/p+2
InChIKeyZQLDYZHQNDUSEV-UHFFFAOYSA-P
MW336.44 g/mol
LogP0.35
Rot. Bonds4

About 3-[4-(3-phenylprop-2-enyl)piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one

3-[4-(3-phenylprop-2-enyl)piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one (PubChem CID 4607852) has the molecular formula C21H24N2O2+2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[4-(3-phenylprop-2-enyl)piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[4-(3-phenylprop-2-enyl)piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one
PubChem CID4607852
Molecular FormulaC21H24N2O2+2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name3-[4-(3-phenylprop-2-enyl)piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one
SMILESO=C1OC([NH+]2CC[NH+](CC=Cc3ccccc3)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/p+2
InChIKeyZQLDYZHQNDUSEV-UHFFFAOYSA-P
XLogP0.35
TPSA35.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-phenylprop-2-enyl)piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[4-(3-phenylprop-2-enyl)piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one (CID 4607852) is 3-[4-(3-phenylprop-2-enyl)piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[4-(3-phenylprop-2-enyl)piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[4-(3-phenylprop-2-enyl)piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one is O=C1OC([NH+]2CC[NH+](CC=Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 3-[4-(3-phenylprop-2-enyl)piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one?
The InChIKey is ZQLDYZHQNDUSEV-UHFFFAOYSA-P. 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/p+2.
What are the key properties of 3-[4-(3-phenylprop-2-enyl)piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one?
3-[4-(3-phenylprop-2-enyl)piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one has a molecular weight of 336.44 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-phenylprop-2-enyl)piperazine-1,4-diium-1-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 4607852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).