(E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one

C21H19Cl2FN2O2 — CID 55678963

IUPAC(E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)cccc1Cl)N1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H19Cl2FN2O2/c22-18-2-1-3-19(23)17(18)8-9-20(27)25-10-12-26(13-11-25)21(28)14-15-4-6-16(24)7-5-15/h1-9H,10-14H2/b9-8+
InChIKeyHMTVSYIHSCREDU-CMDGGOBGSA-N
MW421.30 g/mol
LogP4.06
Rot. Bonds4

About (E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 55678963) has the molecular formula C21H19Cl2FN2O2 and a molecular weight of 421.30 g/mol. Its IUPAC name is (E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID55678963
Molecular FormulaC21H19Cl2FN2O2
Molecular Weight421.30 g/mol
Exact Mass420.08
IUPAC Name(E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)cccc1Cl)N1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H19Cl2FN2O2/c22-18-2-1-3-19(23)17(18)8-9-20(27)25-10-12-26(13-11-25)21(28)14-15-4-6-16(24)7-5-15/h1-9H,10-14H2/b9-8+
InChIKeyHMTVSYIHSCREDU-CMDGGOBGSA-N
XLogP4.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 54.06
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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Related Compounds

3-(2-bromophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one
CID 71896362
3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 3433981
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
(Z)-3-(2,6-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 2169518
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
(E)-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 78882307
(E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164954
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
3-(2-chloro-6-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 3638311
2-(2-chlorophenyl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 60590696

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one (CID 55678963) is (E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1c(Cl)cccc1Cl)N1CCN(C(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of (E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is HMTVSYIHSCREDU-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H19Cl2FN2O2/c22-18-2-1-3-19(23)17(18)8-9-20(27)25-10-12-26(13-11-25)21(28)14-15-4-6-16(24)7-5-15/h1-9H,10-14H2/b9-8+.
What are the key properties of (E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 421.30 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55678963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).