(E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

C28H28Cl2N2O2 — CID 176945307

IUPAC(E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H28Cl2N2O2/c29-25-11-7-23(8-12-25)28(24-9-13-26(30)14-10-24)34-21-20-31-16-18-32(19-17-31)27(33)15-6-22-4-2-1-3-5-22/h1-15,28H,16-21H2/b15-6+
InChIKeyZKHWBRWSFRIHCY-GIDUJCDVSA-N
MW495.45 g/mol
LogP5.96
Rot. Bonds8

About (E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 176945307) has the molecular formula C28H28Cl2N2O2 and a molecular weight of 495.45 g/mol. Its IUPAC name is (E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID176945307
Molecular FormulaC28H28Cl2N2O2
Molecular Weight495.45 g/mol
Exact Mass494.15
IUPAC Name(E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H28Cl2N2O2/c29-25-11-7-23(8-12-25)28(24-9-13-26(30)14-10-24)34-21-20-31-16-18-32(19-17-31)27(33)15-6-22-4-2-1-3-5-22/h1-15,28H,16-21H2/b15-6+
InChIKeyZKHWBRWSFRIHCY-GIDUJCDVSA-N
XLogP5.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 55.96
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)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 12634886
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 12634883
(Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine
CID 6436567
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 10719928
bis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine
CID 6436584
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid
CID 70573063
1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine
CID 176945327
2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 3-phenylprop-2-enoate
CID 20561
(E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 55359738
2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl (E)-3-phenylprop-2-enoate
CID 6433409

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 176945307) is (E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is ZKHWBRWSFRIHCY-GIDUJCDVSA-N. The full InChI is InChI=1S/C28H28Cl2N2O2/c29-25-11-7-23(8-12-25)28(24-9-13-26(30)14-10-24)34-21-20-31-16-18-32(19-17-31)27(33)15-6-22-4-2-1-3-5-22/h1-15,28H,16-21H2/b15-6+.
What are the key properties of (E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 495.45 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 176945307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).