(E)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-(5-fluoro-3-pyridinyl)prop-2-en-1-one

C20H19ClFN3O3 — CID 86891599

IUPAC(E)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-(5-fluoro-3-pyridinyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cncc(F)c1)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19ClFN3O3/c21-16-2-4-18(5-3-16)28-14-20(27)25-9-7-24(8-10-25)19(26)6-1-15-11-17(22)13-23-12-15/h1-6,11-13H,7-10,14H2/b6-1+
InChIKeyDNQBFJPPOMKNLN-LZCJLJQNSA-N
MW403.84 g/mol
LogP2.64
Rot. Bonds5

About (E)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-(5-fluoro-3-pyridinyl)prop-2-en-1-one

(E)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-(5-fluoro-3-pyridinyl)prop-2-en-1-one (PubChem CID 86891599) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 g/mol. Its IUPAC name is (E)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-(5-fluoro-3-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-(5-fluoro-3-pyridinyl)prop-2-en-1-one
PubChem CID86891599
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
IUPAC Name(E)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-(5-fluoro-3-pyridinyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cncc(F)c1)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19ClFN3O3/c21-16-2-4-18(5-3-16)28-14-20(27)25-9-7-24(8-10-25)19(26)6-1-15-11-17(22)13-23-12-15/h1-6,11-13H,7-10,14H2/b6-1+
InChIKeyDNQBFJPPOMKNLN-LZCJLJQNSA-N
XLogP2.64
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-(5-fluoro-3-pyridinyl)prop-2-en-1-one with MolForge

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Related Compounds

N-[4-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 55887140
2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 55888169
2-(4-chlorophenoxy)-1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]ethanone
CID 55863602
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-(4-chlorophenoxy)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]ethanone
CID 55862707
2-(4-chlorophenoxy)-1-[4-(7-fluoro-2,3-dimethylquinoxaline-5-carbonyl)piperazin-1-yl]ethanone
CID 55887011
2-(4-chlorophenoxy)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186881
2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52988489
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
2-(4-chlorophenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone
CID 108534860
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154693
2-(4-chlorophenoxy)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride
CID 71782661

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-(5-fluoro-3-pyridinyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-(5-fluoro-3-pyridinyl)prop-2-en-1-one (CID 86891599) is (E)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-(5-fluoro-3-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-(5-fluoro-3-pyridinyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-(5-fluoro-3-pyridinyl)prop-2-en-1-one is O=C(/C=C/c1cncc(F)c1)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-(5-fluoro-3-pyridinyl)prop-2-en-1-one?
The InChIKey is DNQBFJPPOMKNLN-LZCJLJQNSA-N. The full InChI is InChI=1S/C20H19ClFN3O3/c21-16-2-4-18(5-3-16)28-14-20(27)25-9-7-24(8-10-25)19(26)6-1-15-11-17(22)13-23-12-15/h1-6,11-13H,7-10,14H2/b6-1+.
What are the key properties of (E)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-(5-fluoro-3-pyridinyl)prop-2-en-1-one?
(E)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-(5-fluoro-3-pyridinyl)prop-2-en-1-one has a molecular weight of 403.84 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-(5-fluoro-3-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 86891599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).