(E)-3-(4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one

C18H18FN3O — CID 801080

IUPAC(E)-3-(4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H18FN3O/c19-16-7-4-15(5-8-16)6-9-18(23)22-13-11-21(12-14-22)17-3-1-2-10-20-17/h1-10H,11-14H2/b9-6+
InChIKeyJYIYODBZPFADMC-RMKNXTFCSA-N
MW311.36 g/mol
LogP2.58
Rot. Bonds3

About (E)-3-(4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 801080) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID801080
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name(E)-3-(4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H18FN3O/c19-16-7-4-15(5-8-16)6-9-18(23)22-13-11-21(12-14-22)17-3-1-2-10-20-17/h1-10H,11-14H2/b9-6+
InChIKeyJYIYODBZPFADMC-RMKNXTFCSA-N
XLogP2.58
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 801080) is (E)-3-(4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is JYIYODBZPFADMC-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H18FN3O/c19-16-7-4-15(5-8-16)6-9-18(23)22-13-11-21(12-14-22)17-3-1-2-10-20-17/h1-10H,11-14H2/b9-6+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 311.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 801080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).