ethyl 2-(4-chlorophenyl)-2-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate

C23H28ClFN2O4 — CID 42926682

IUPACethyl 2-(4-chlorophenyl)-2-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1)N1CCN(CC(O)COc2ccc(F)cc2)CC1
InChIInChI=1S/C23H28ClFN2O4/c1-2-30-23(29)22(17-3-5-18(24)6-4-17)27-13-11-26(12-14-27)15-20(28)16-31-21-9-7-19(25)8-10-21/h3-10,20,22,28H,2,11-16H2,1H3
InChIKeyMVVDAUHYUCBODV-UHFFFAOYSA-N
MW450.94 g/mol
LogP3.14
Rot. Bonds9

About ethyl 2-(4-chlorophenyl)-2-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate

ethyl 2-(4-chlorophenyl)-2-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate (PubChem CID 42926682) has the molecular formula C23H28ClFN2O4 and a molecular weight of 450.94 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-2-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-2-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate
PubChem CID42926682
Molecular FormulaC23H28ClFN2O4
Molecular Weight450.94 g/mol
Exact Mass450.17
IUPAC Nameethyl 2-(4-chlorophenyl)-2-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1)N1CCN(CC(O)COc2ccc(F)cc2)CC1
InChIInChI=1S/C23H28ClFN2O4/c1-2-30-23(29)22(17-3-5-18(24)6-4-17)27-13-11-26(12-14-27)15-20(28)16-31-21-9-7-19(25)8-10-21/h3-10,20,22,28H,2,11-16H2,1H3
InChIKeyMVVDAUHYUCBODV-UHFFFAOYSA-N
XLogP3.14
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(4-chlorophenyl)-2-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate
CID 32520506
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715
ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
CID 1039038
ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
CID 162420045
methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate
CID 55554640
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride
CID 2920048
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 51623853
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate
CID 24560558
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-2-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-2-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate (CID 42926682) is ethyl 2-(4-chlorophenyl)-2-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-2-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-2-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate is CCOC(=O)C(c1ccc(Cl)cc1)N1CCN(CC(O)COc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-2-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate?
The InChIKey is MVVDAUHYUCBODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2O4/c1-2-30-23(29)22(17-3-5-18(24)6-4-17)27-13-11-26(12-14-27)15-20(28)16-31-21-9-7-19(25)8-10-21/h3-10,20,22,28H,2,11-16H2,1H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-2-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate?
ethyl 2-(4-chlorophenyl)-2-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate has a molecular weight of 450.94 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-2-[4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate is sourced from PubChem (CID 42926682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).