3-(2-chloro-6-fluorophenyl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-2-en-1-one

C22H22ClFN2O — CID 3318815

IUPAC3-(2-chloro-6-fluorophenyl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1c(F)cccc1Cl)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C22H22ClFN2O/c23-20-9-4-10-21(24)19(20)11-12-22(27)26-16-14-25(15-17-26)13-5-8-18-6-2-1-3-7-18/h1-12H,13-17H2
InChIKeyNXWVXSMTKSKOET-UHFFFAOYSA-N
MW384.88 g/mol
LogP4.35
Rot. Bonds5

About 3-(2-chloro-6-fluorophenyl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-2-en-1-one

3-(2-chloro-6-fluorophenyl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 3318815) has the molecular formula C22H22ClFN2O and a molecular weight of 384.88 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID3318815
Molecular FormulaC22H22ClFN2O
Molecular Weight384.88 g/mol
Exact Mass384.14
IUPAC Name3-(2-chloro-6-fluorophenyl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1c(F)cccc1Cl)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C22H22ClFN2O/c23-20-9-4-10-21(24)19(20)11-12-22(27)26-16-14-25(15-17-26)13-5-8-18-6-2-1-3-7-18/h1-12H,13-17H2
InChIKeyNXWVXSMTKSKOET-UHFFFAOYSA-N
XLogP4.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.88
LogP ≤ 54.35
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 3-(2-chloro-6-fluorophenyl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-2-en-1-one (CID 3318815) is 3-(2-chloro-6-fluorophenyl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-2-en-1-one is O=C(C=Cc1c(F)cccc1Cl)N1CCN(CC=Cc2ccccc2)CC1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NXWVXSMTKSKOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O/c23-20-9-4-10-21(24)19(20)11-12-22(27)26-16-14-25(15-17-26)13-5-8-18-6-2-1-3-7-18/h1-12H,13-17H2.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-2-en-1-one?
3-(2-chloro-6-fluorophenyl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 384.88 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 3318815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).