(E)-3-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1-phenylprop-2-en-1-one

C28H30N2O3 — CID 6434768

IUPAC(E)-3-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1)c1ccccc1
InChIInChI=1S/C28H30N2O3/c31-26(21-29-17-19-30(20-18-29)25-9-5-2-6-10-25)22-33-27-14-11-23(12-15-27)13-16-28(32)24-7-3-1-4-8-24/h1-16,26,31H,17-22H2/b16-13+
InChIKeyYWWWPDNCUYNBFG-DTQAZKPQSA-N
MW442.56 g/mol
LogP4.14
Rot. Bonds9

About (E)-3-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1-phenylprop-2-en-1-one

(E)-3-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1-phenylprop-2-en-1-one (PubChem CID 6434768) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (E)-3-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1-phenylprop-2-en-1-one
PubChem CID6434768
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name(E)-3-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1)c1ccccc1
InChIInChI=1S/C28H30N2O3/c31-26(21-29-17-19-30(20-18-29)25-9-5-2-6-10-25)22-33-27-14-11-23(12-15-27)13-16-28(32)24-7-3-1-4-8-24/h1-16,26,31H,17-22H2/b16-13+
InChIKeyYWWWPDNCUYNBFG-DTQAZKPQSA-N
XLogP4.14
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.14
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

1-(4-Ethoxybenzoyl)-4-phenylpiperazine
CID 710515
1-(4-(3-(4-(4-Fluorophenyl)piperazin-1-yl)-2-hydroxypropoxy)-3-methoxyphenyl)ethanone
CID 2946224
1-(2-(2-Hydroxy-3-(4-o-tolylpiperazin-1-yl)propoxy)phenyl)-3-phenylpropan-1-one
CID 10004336
1-[2-[3-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 44420815
1-(2-(3-(4-(2,3-Dimethylphenyl)piperazin-1-yl)-2-hydroxypropoxy)phenyl)ethanone
CID 44421060
3-(4-(2-Methoxyphenyl)piperazin-1-yl)-1-phenylpropan-1-one
CID 211938
1-p-Tolyloxy-3-(4-p-tolyl-piperazin-1-yl)-propan-2-ol
CID 260296
1-(2-(3-(4-Benzylpiperazin-1-yl)-2-hydroxypropoxy)phenyl)-3-phenylpropan-1-one
CID 9846979
6-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-1-phenyl-hexan-1-one
CID 11143090
1-Phenoxy-3-(4-p-tolyl-piperazin-1-yl)-propan-2-ol
CID 260288
Acetophenone, 2'-((2-hydroxy-3-(4-phenylpiperazinyl))propoxy)-
CID 46203
Centpropazine
CID 118176

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1-phenylprop-2-en-1-one (CID 6434768) is (E)-3-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1-phenylprop-2-en-1-one is O=C(/C=C/c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is YWWWPDNCUYNBFG-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H30N2O3/c31-26(21-29-17-19-30(20-18-29)25-9-5-2-6-10-25)22-33-27-14-11-23(12-15-27)13-16-28(32)24-7-3-1-4-8-24/h1-16,26,31H,17-22H2/b16-13+.
What are the key properties of (E)-3-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1-phenylprop-2-en-1-one?
(E)-3-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 442.56 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 6434768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).