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

C19H18ClFN2O — CID 670696

IUPAC(E)-3-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H18ClFN2O/c20-16-4-1-15(2-5-16)3-10-19(24)23-13-11-22(12-14-23)18-8-6-17(21)7-9-18/h1-10H,11-14H2/b10-3+
InChIKeyBQYMNQZRSKGOJJ-XCVCLJGOSA-N
MW344.82 g/mol
LogP3.84
Rot. Bonds3

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

(E)-3-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 670696) has the molecular formula C19H18ClFN2O and a molecular weight of 344.82 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID670696
Molecular FormulaC19H18ClFN2O
Molecular Weight344.82 g/mol
Exact Mass344.11
IUPAC Name(E)-3-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H18ClFN2O/c20-16-4-1-15(2-5-16)3-10-19(24)23-13-11-22(12-14-23)18-8-6-17(21)7-9-18/h1-10H,11-14H2/b10-3+
InChIKeyBQYMNQZRSKGOJJ-XCVCLJGOSA-N
XLogP3.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
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-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one (CID 670696) is (E)-3-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BQYMNQZRSKGOJJ-XCVCLJGOSA-N. The full InChI is InChI=1S/C19H18ClFN2O/c20-16-4-1-15(2-5-16)3-10-19(24)23-13-11-22(12-14-23)18-8-6-17(21)7-9-18/h1-10H,11-14H2/b10-3+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 344.82 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 670696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).