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

C19H17Cl2FN2O — CID 1313172

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H17Cl2FN2O/c20-14-4-6-15(7-5-14)23-10-12-24(13-11-23)19(25)9-8-16-17(21)2-1-3-18(16)22/h1-9H,10-13H2/b9-8+
InChIKeyGQOVJVNHOCDNEP-CMDGGOBGSA-N
MW379.26 g/mol
LogP4.49
Rot. Bonds3

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

(E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 1313172) has the molecular formula C19H17Cl2FN2O and a molecular weight of 379.26 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID1313172
Molecular FormulaC19H17Cl2FN2O
Molecular Weight379.26 g/mol
Exact Mass378.07
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H17Cl2FN2O/c20-14-4-6-15(7-5-14)23-10-12-24(13-11-23)19(25)9-8-16-17(21)2-1-3-18(16)22/h1-9H,10-13H2/b9-8+
InChIKeyGQOVJVNHOCDNEP-CMDGGOBGSA-N
XLogP4.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 54.49
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-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 3433981
3-(2-chloro-6-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 3638311
3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79403582
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
(E)-4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 6296932
(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 868669
3-(2-fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84925595
(Z)-3-(2,6-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 2169518
(2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92924484
(E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115775080
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one
CID 9225925
(E)-3-(2,6-dichlorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]prop-2-en-1-one
CID 55678963

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one (CID 1313172) is (E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1c(F)cccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GQOVJVNHOCDNEP-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H17Cl2FN2O/c20-14-4-6-15(7-5-14)23-10-12-24(13-11-23)19(25)9-8-16-17(21)2-1-3-18(16)22/h1-9H,10-13H2/b9-8+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 379.26 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 1313172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).