(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one

C29H30F2N2O2 — CID 12634883

IUPAC(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H30F2N2O2/c1-22-2-4-23(5-3-22)6-15-28(34)33-18-16-32(17-19-33)20-21-35-29(24-7-11-26(30)12-8-24)25-9-13-27(31)14-10-25/h2-15,29H,16-21H2,1H3/b15-6+
InChIKeyGHFKTNDRKOPJLR-GIDUJCDVSA-N
MW476.57 g/mol
LogP5.24
Rot. Bonds8

About (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 12634883) has the molecular formula C29H30F2N2O2 and a molecular weight of 476.57 g/mol. Its IUPAC name is (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID12634883
Molecular FormulaC29H30F2N2O2
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H30F2N2O2/c1-22-2-4-23(5-3-22)6-15-28(34)33-18-16-32(17-19-33)20-21-35-29(24-7-11-26(30)12-8-24)25-9-13-27(31)14-10-25/h2-15,29H,16-21H2,1H3/b15-6+
InChIKeyGHFKTNDRKOPJLR-GIDUJCDVSA-N
XLogP5.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.24
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
(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 10719928
(E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 176945307
(E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 55359738
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperazine
CID 10479663
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid
CID 70573063
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-methylpiperazine
CID 4742801
3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid
CID 3046260
3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 2932518
1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid
CID 70573507
(Z)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 94135470
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidine;hydrochloride
CID 3024524

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one (CID 12634883) is (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is GHFKTNDRKOPJLR-GIDUJCDVSA-N. The full InChI is InChI=1S/C29H30F2N2O2/c1-22-2-4-23(5-3-22)6-15-28(34)33-18-16-32(17-19-33)20-21-35-29(24-7-11-26(30)12-8-24)25-9-13-27(31)14-10-25/h2-15,29H,16-21H2,1H3/b15-6+.
What are the key properties of (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 476.57 g/mol, XLogP of 5.24, 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-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 12634883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).