1-[4-[4-(4-chloro-2-hydroxyphenoxy)phenyl]piperazin-1-yl]ethanone

C18H19ClN2O3 — CID 71579718

IUPAC1-[4-[4-(4-chloro-2-hydroxyphenoxy)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Oc3ccc(Cl)cc3O)cc2)CC1
InChIInChI=1S/C18H19ClN2O3/c1-13(22)20-8-10-21(11-9-20)15-3-5-16(6-4-15)24-18-7-2-14(19)12-17(18)23/h2-7,12,23H,8-11H2,1H3
InChIKeyYXCULPUNVLAFLE-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.51
Rot. Bonds3

About 1-[4-[4-(4-chloro-2-hydroxyphenoxy)phenyl]piperazin-1-yl]ethanone

1-[4-[4-(4-chloro-2-hydroxyphenoxy)phenyl]piperazin-1-yl]ethanone (PubChem CID 71579718) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 1-[4-[4-(4-chloro-2-hydroxyphenoxy)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-chloro-2-hydroxyphenoxy)phenyl]piperazin-1-yl]ethanone
PubChem CID71579718
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name1-[4-[4-(4-chloro-2-hydroxyphenoxy)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Oc3ccc(Cl)cc3O)cc2)CC1
InChIInChI=1S/C18H19ClN2O3/c1-13(22)20-8-10-21(11-9-20)15-3-5-16(6-4-15)24-18-7-2-14(19)12-17(18)23/h2-7,12,23H,8-11H2,1H3
InChIKeyYXCULPUNVLAFLE-UHFFFAOYSA-N
XLogP3.51
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-chloro-2-hydroxyphenoxy)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(4-chloro-2-hydroxyphenoxy)phenyl]piperazin-1-yl]ethanone (CID 71579718) is 1-[4-[4-(4-chloro-2-hydroxyphenoxy)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-chloro-2-hydroxyphenoxy)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(4-chloro-2-hydroxyphenoxy)phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Oc3ccc(Cl)cc3O)cc2)CC1.
What is the InChIKey of 1-[4-[4-(4-chloro-2-hydroxyphenoxy)phenyl]piperazin-1-yl]ethanone?
The InChIKey is YXCULPUNVLAFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-13(22)20-8-10-21(11-9-20)15-3-5-16(6-4-15)24-18-7-2-14(19)12-17(18)23/h2-7,12,23H,8-11H2,1H3.
What are the key properties of 1-[4-[4-(4-chloro-2-hydroxyphenoxy)phenyl]piperazin-1-yl]ethanone?
1-[4-[4-(4-chloro-2-hydroxyphenoxy)phenyl]piperazin-1-yl]ethanone has a molecular weight of 346.81 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-chloro-2-hydroxyphenoxy)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71579718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).