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

C26H23Cl2FN2O2 — CID 6277878

IUPAC(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H23Cl2FN2O2/c27-21-9-8-20(23(28)17-21)18-33-22-10-5-19(6-11-22)7-12-26(32)31-15-13-30(14-16-31)25-4-2-1-3-24(25)29/h1-12,17H,13-16,18H2/b12-7+
InChIKeyCNWHYWJKSCCGSW-KPKJPENVSA-N
MW485.39 g/mol
LogP6.07
Rot. Bonds6

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

(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 6277878) has the molecular formula C26H23Cl2FN2O2 and a molecular weight of 485.39 g/mol. Its IUPAC name is (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID6277878
Molecular FormulaC26H23Cl2FN2O2
Molecular Weight485.39 g/mol
Exact Mass484.11
IUPAC Name(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H23Cl2FN2O2/c27-21-9-8-20(23(28)17-21)18-33-22-10-5-19(6-11-22)7-12-26(32)31-15-13-30(14-16-31)25-4-2-1-3-24(25)29/h1-12,17H,13-16,18H2/b12-7+
InChIKeyCNWHYWJKSCCGSW-KPKJPENVSA-N
XLogP6.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.39
LogP ≤ 56.07
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

(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 1472262
2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 134030137
(E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19295263
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108755340
(E)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19295262
2-(4-chloro-2-fluorophenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 100751498
N-[(2,4-dichlorophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 4987887
N-[2-(2,4-dichlorophenyl)ethyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108990215
2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 55345641
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 26590610
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(4-ethylphenyl)prop-2-en-1-one
CID 9209995
2-[4-[(E)-3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 26660163

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one (CID 6277878) is (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CNWHYWJKSCCGSW-KPKJPENVSA-N. The full InChI is InChI=1S/C26H23Cl2FN2O2/c27-21-9-8-20(23(28)17-21)18-33-22-10-5-19(6-11-22)7-12-26(32)31-15-13-30(14-16-31)25-4-2-1-3-24(25)29/h1-12,17H,13-16,18H2/b12-7+.
What are the key properties of (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 485.39 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 6277878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).