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

C20H20ClFN2O — CID 19323337

IUPAC(E)-3-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H20ClFN2O/c21-19-4-2-1-3-17(19)7-10-20(25)24-13-11-23(12-14-24)15-16-5-8-18(22)9-6-16/h1-10H,11-15H2/b10-7+
InChIKeyRMDYFILMTQCLCQ-JXMROGBWSA-N
MW358.84 g/mol
LogP3.84
Rot. Bonds4

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

(E)-3-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 19323337) has the molecular formula C20H20ClFN2O and a molecular weight of 358.84 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID19323337
Molecular FormulaC20H20ClFN2O
Molecular Weight358.84 g/mol
Exact Mass358.12
IUPAC Name(E)-3-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H20ClFN2O/c21-19-4-2-1-3-17(19)7-10-20(25)24-13-11-23(12-14-24)15-16-5-8-18(22)9-6-16/h1-10H,11-15H2/b10-7+
InChIKeyRMDYFILMTQCLCQ-JXMROGBWSA-N
XLogP3.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 19323337) is (E)-3-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is RMDYFILMTQCLCQ-JXMROGBWSA-N. The full InChI is InChI=1S/C20H20ClFN2O/c21-19-4-2-1-3-17(19)7-10-20(25)24-13-11-23(12-14-24)15-16-5-8-18(22)9-6-16/h1-10H,11-15H2/b10-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 358.84 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 19323337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).