(E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one

C22H22BrN3O3 — CID 58244899

IUPAC(E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
SMILESO=C(/C=C/c1cccc(/C=C/C(=O)N2CCN(c3ccc(Br)cc3)CC2)n1)CO
InChIInChI=1S/C22H22BrN3O3/c23-17-4-8-20(9-5-17)25-12-14-26(15-13-25)22(29)11-7-19-3-1-2-18(24-19)6-10-21(28)16-27/h1-11,27H,12-16H2/b10-6+,11-7+
InChIKeyJZMOOMOZSNBCNY-JMQWPVDRSA-N
MW456.34 g/mol
LogP2.78
Rot. Bonds6

About (E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one

(E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one (PubChem CID 58244899) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is (E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
PubChem CID58244899
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name(E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
SMILESO=C(/C=C/c1cccc(/C=C/C(=O)N2CCN(c3ccc(Br)cc3)CC2)n1)CO
InChIInChI=1S/C22H22BrN3O3/c23-17-4-8-20(9-5-17)25-12-14-26(15-13-25)22(29)11-7-19-3-1-2-18(24-19)6-10-21(28)16-27/h1-11,27H,12-16H2/b10-6+,11-7+
InChIKeyJZMOOMOZSNBCNY-JMQWPVDRSA-N
XLogP2.78
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 52.78
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

3-[6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 75067544
N-hydroxy-3-[6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 75067538
(E)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172
(E)-4-[6-[(E)-3-[4-(2,6-dimethylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
CID 58244896
3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 75067343
(E)-N-hydroxy-3-[6-[(E)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 44553645
(E)-4-[6-[(E)-3-(4-ethyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
CID 58244956
(E)-4-[6-[(E)-3-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
CID 157315331
(E)-3-(4-bromophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 5342193
(E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158904
(E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 44552937
(E)-1-hydroxy-4-[6-[(E)-3-[3-(4-methoxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]but-3-en-2-one
CID 58244934

Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one?
The IUPAC name of (E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one (CID 58244899) is (E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one.
What is the SMILES notation for (E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one?
The canonical SMILES for (E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one is O=C(/C=C/c1cccc(/C=C/C(=O)N2CCN(c3ccc(Br)cc3)CC2)n1)CO.
What is the InChIKey of (E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one?
The InChIKey is JZMOOMOZSNBCNY-JMQWPVDRSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c23-17-4-8-20(9-5-17)25-12-14-26(15-13-25)22(29)11-7-19-3-1-2-18(24-19)6-10-21(28)16-27/h1-11,27H,12-16H2/b10-6+,11-7+.
What are the key properties of (E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one?
(E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one has a molecular weight of 456.34 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 58244899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).