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

C29H30F2N2O3 — CID 10719928

IUPAC(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H30F2N2O3/c1-35-27-5-3-2-4-22(27)10-15-28(34)33-18-16-32(17-19-33)20-21-36-29(23-6-11-25(30)12-7-23)24-8-13-26(31)14-9-24/h2-15,29H,16-21H2,1H3/b15-10+
InChIKeyWNLVCHALYXWYNH-XNTDXEJSSA-N
MW492.57 g/mol
LogP4.94
Rot. Bonds9

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

(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 10719928) has the molecular formula C29H30F2N2O3 and a molecular weight of 492.57 g/mol. Its IUPAC name is (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID10719928
Molecular FormulaC29H30F2N2O3
Molecular Weight492.57 g/mol
Exact Mass492.22
IUPAC Name(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H30F2N2O3/c1-35-27-5-3-2-4-22(27)10-15-28(34)33-18-16-32(17-19-33)20-21-36-29(23-6-11-25(30)12-7-23)24-8-13-26(31)14-9-24/h2-15,29H,16-21H2,1H3/b15-10+
InChIKeyWNLVCHALYXWYNH-XNTDXEJSSA-N
XLogP4.94
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylphenyl)prop-2-en-1-one
CID 12634883
(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 12634886
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 26756650
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
(E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 176945307
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 12017337
(E)-3-(2-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55673099
2-[(E)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]prop-1-enyl]phenol
CID 10647833
(E)-1-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 110184552
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid
CID 70573063

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one (CID 10719928) is (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1/C=C/C(=O)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is WNLVCHALYXWYNH-XNTDXEJSSA-N. The full InChI is InChI=1S/C29H30F2N2O3/c1-35-27-5-3-2-4-22(27)10-15-28(34)33-18-16-32(17-19-33)20-21-36-29(23-6-11-25(30)12-7-23)24-8-13-26(31)14-9-24/h2-15,29H,16-21H2,1H3/b15-10+.
What are the key properties of (E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 492.57 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 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-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10719928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).