(E)-3-(3,4-dihydroxyphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one

C19H19FN2O3 — CID 102143535

IUPAC(E)-3-(3,4-dihydroxyphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H19FN2O3/c20-15-3-1-2-4-16(15)21-9-11-22(12-10-21)19(25)8-6-14-5-7-17(23)18(24)13-14/h1-8,13,23-24H,9-12H2/b8-6+
InChIKeyVMRXWLNCTNRGSN-SOFGYWHQSA-N
MW342.37 g/mol
LogP2.60
Rot. Bonds3

About (E)-3-(3,4-dihydroxyphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3,4-dihydroxyphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 102143535) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID102143535
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H19FN2O3/c20-15-3-1-2-4-16(15)21-9-11-22(12-10-21)19(25)8-6-14-5-7-17(23)18(24)13-14/h1-8,13,23-24H,9-12H2/b8-6+
InChIKeyVMRXWLNCTNRGSN-SOFGYWHQSA-N
XLogP2.60
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one (CID 102143535) is (E)-3-(3,4-dihydroxyphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(O)c(O)c1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VMRXWLNCTNRGSN-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H19FN2O3/c20-15-3-1-2-4-16(15)21-9-11-22(12-10-21)19(25)8-6-14-5-7-17(23)18(24)13-14/h1-8,13,23-24H,9-12H2/b8-6+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dihydroxyphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 342.37 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 102143535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).