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

C23H24N2O3 — CID 9119554

IUPAC(3S)-3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@@H](CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C23H24N2O3/c26-22(17-21-19-10-4-5-11-20(19)23(27)28-21)25-15-13-24(14-16-25)12-6-9-18-7-2-1-3-8-18/h1-11,21H,12-17H2/b9-6+/t21-/m0/s1
InChIKeyLCBZZSGTXHUKOV-JLXBBBJOSA-N
MW376.46 g/mol
LogP3.15
Rot. Bonds5

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

(3S)-3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 9119554) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is (3S)-3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID9119554
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name(3S)-3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@@H](CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C23H24N2O3/c26-22(17-21-19-10-4-5-11-20(19)23(27)28-21)25-15-13-24(14-16-25)12-6-9-18-7-2-1-3-8-18/h1-11,21H,12-17H2/b9-6+/t21-/m0/s1
InChIKeyLCBZZSGTXHUKOV-JLXBBBJOSA-N
XLogP3.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 156609502
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 4116088
(3S)-3-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octane-6-carbonyl]-2,3-dihydroinden-1-one
CID 25290528
2-[1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethylidene]indene-1,3-dione
CID 3744591
1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione
CID 108942741
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484
1-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 110687297
3-hydroxy-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one
CID 71393433

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 9119554) is (3S)-3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is O=C1O[C@@H](CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of (3S)-3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is LCBZZSGTXHUKOV-JLXBBBJOSA-N. The full InChI is InChI=1S/C23H24N2O3/c26-22(17-21-19-10-4-5-11-20(19)23(27)28-21)25-15-13-24(14-16-25)12-6-9-18-7-2-1-3-8-18/h1-11,21H,12-17H2/b9-6+/t21-/m0/s1.
What are the key properties of (3S)-3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?
(3S)-3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 376.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 9119554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).