(E)-1-hydroxy-4-[2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]but-3-en-2-one

C23H26N2O4 — CID 160699602

IUPAC(E)-1-hydroxy-4-[2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]but-3-en-2-one
SMILESCOc1ccc(CC(=O)N2CCN(c3ccccc3/C=C/C(=O)CO)CC2)cc1
InChIInChI=1S/C23H26N2O4/c1-29-21-10-6-18(7-11-21)16-23(28)25-14-12-24(13-15-25)22-5-3-2-4-19(22)8-9-20(27)17-26/h2-11,26H,12-17H2,1H3/b9-8+
InChIKeyRQLGGVBZNALLKR-CMDGGOBGSA-N
MW394.47 g/mol
LogP2.16
Rot. Bonds7

About (E)-1-hydroxy-4-[2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]but-3-en-2-one

(E)-1-hydroxy-4-[2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]but-3-en-2-one (PubChem CID 160699602) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (E)-1-hydroxy-4-[2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-hydroxy-4-[2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]but-3-en-2-one
PubChem CID160699602
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(E)-1-hydroxy-4-[2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]but-3-en-2-one
SMILESCOc1ccc(CC(=O)N2CCN(c3ccccc3/C=C/C(=O)CO)CC2)cc1
InChIInChI=1S/C23H26N2O4/c1-29-21-10-6-18(7-11-21)16-23(28)25-14-12-24(13-15-25)22-5-3-2-4-19(22)8-9-20(27)17-26/h2-11,26H,12-17H2,1H3/b9-8+
InChIKeyRQLGGVBZNALLKR-CMDGGOBGSA-N
XLogP2.16
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 8910906
(E)-3-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122513951
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 9201217
1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817
1-[4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113080214
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113079882
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108534002
2-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 668771
tert-butyl 4-[2-[7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]piperazine-1-carboxylate
CID 68551585

Frequently Asked Questions

What is the IUPAC name of (E)-1-hydroxy-4-[2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]but-3-en-2-one?
The IUPAC name of (E)-1-hydroxy-4-[2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]but-3-en-2-one (CID 160699602) is (E)-1-hydroxy-4-[2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-1-hydroxy-4-[2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-1-hydroxy-4-[2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]but-3-en-2-one is COc1ccc(CC(=O)N2CCN(c3ccccc3/C=C/C(=O)CO)CC2)cc1.
What is the InChIKey of (E)-1-hydroxy-4-[2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]but-3-en-2-one?
The InChIKey is RQLGGVBZNALLKR-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-29-21-10-6-18(7-11-21)16-23(28)25-14-12-24(13-15-25)22-5-3-2-4-19(22)8-9-20(27)17-26/h2-11,26H,12-17H2,1H3/b9-8+.
What are the key properties of (E)-1-hydroxy-4-[2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]but-3-en-2-one?
(E)-1-hydroxy-4-[2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]but-3-en-2-one has a molecular weight of 394.47 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-hydroxy-4-[2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 160699602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).