(E)-1-(4-fluorophenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one

C21H22FNO2 — CID 122185108

IUPAC(E)-1-(4-fluorophenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(CN2CCCCC2)c(O)c1)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO2/c22-19-9-7-17(8-10-19)20(24)11-5-16-4-6-18(21(25)14-16)15-23-12-2-1-3-13-23/h4-11,14,25H,1-3,12-13,15H2/b11-5+
InChIKeyMRWMWSVJNXSPFJ-VZUCSPMQSA-N
MW339.41 g/mol
LogP4.41
Rot. Bonds5

About (E)-1-(4-fluorophenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one

(E)-1-(4-fluorophenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one (PubChem CID 122185108) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
PubChem CID122185108
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name(E)-1-(4-fluorophenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(CN2CCCCC2)c(O)c1)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO2/c22-19-9-7-17(8-10-19)20(24)11-5-16-4-6-18(21(25)14-16)15-23-12-2-1-3-13-23/h4-11,14,25H,1-3,12-13,15H2/b11-5+
InChIKeyMRWMWSVJNXSPFJ-VZUCSPMQSA-N
XLogP4.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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)-1-(4-fluorophenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-fluorophenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one (CID 122185108) is (E)-1-(4-fluorophenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluorophenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(CN2CCCCC2)c(O)c1)c1ccc(F)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
The InChIKey is MRWMWSVJNXSPFJ-VZUCSPMQSA-N. The full InChI is InChI=1S/C21H22FNO2/c22-19-9-7-17(8-10-19)20(24)11-5-16-4-6-18(21(25)14-16)15-23-12-2-1-3-13-23/h4-11,14,25H,1-3,12-13,15H2/b11-5+.
What are the key properties of (E)-1-(4-fluorophenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one?
(E)-1-(4-fluorophenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one has a molecular weight of 339.41 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-3-[3-hydroxy-4-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 122185108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).