2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one

C22H23ClN2O3 — CID 108568868

IUPAC2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one
SMILESCC(Oc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H23ClN2O3/c1-17(28-20-10-8-19(23)9-11-20)22(27)25-15-13-24(14-16-25)21(26)12-7-18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3/b12-7+
InChIKeyRKPOERGRSIJGMK-KPKJPENVSA-N
MW398.89 g/mol
LogP3.49
Rot. Bonds5

About 2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one

2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one (PubChem CID 108568868) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one
PubChem CID108568868
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one
SMILESCC(Oc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H23ClN2O3/c1-17(28-20-10-8-19(23)9-11-20)22(27)25-15-13-24(14-16-25)21(26)12-7-18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3/b12-7+
InChIKeyRKPOERGRSIJGMK-KPKJPENVSA-N
XLogP3.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108535916
tert-butyl 4-[2-(4-chlorophenoxy)propanoyl]piperazine-1-carboxylate
CID 42930469
(2R)-2-(4-chlorophenoxy)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 40697011
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 51143811
(2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one
CID 7372101
2-(4-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535954
1-[4-(2-phenylacetyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108534738
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534102
2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981282
(E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 176945307
2-(4-chlorophenoxy)-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 108535922

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one (CID 108568868) is 2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one is CC(Oc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one?
The InChIKey is RKPOERGRSIJGMK-KPKJPENVSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-17(28-20-10-8-19(23)9-11-20)22(27)25-15-13-24(14-16-25)21(26)12-7-18-5-3-2-4-6-18/h2-12,17H,13-16H2,1H3/b12-7+.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one?
2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one has a molecular weight of 398.89 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108568868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).