3-(2-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one

C27H30N2O4 — CID 4740705

IUPAC3-(2-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one
SMILESCC(c1ccc(Oc2ccccc2)cc1)N1CCN(C(=O)CCOc2ccccc2O)CC1
InChIInChI=1S/C27H30N2O4/c1-21(22-11-13-24(14-12-22)33-23-7-3-2-4-8-23)28-16-18-29(19-17-28)27(31)15-20-32-26-10-6-5-9-25(26)30/h2-14,21,30H,15-20H2,1H3
InChIKeyGFQUSBGWHHDOES-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.86
Rot. Bonds8

About 3-(2-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one

3-(2-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one (PubChem CID 4740705) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-(2-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one
PubChem CID4740705
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name3-(2-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one
SMILESCC(c1ccc(Oc2ccccc2)cc1)N1CCN(C(=O)CCOc2ccccc2O)CC1
InChIInChI=1S/C27H30N2O4/c1-21(22-11-13-24(14-12-22)33-23-7-3-2-4-8-23)28-16-18-29(19-17-28)27(31)15-20-32-26-10-6-5-9-25(26)30/h2-14,21,30H,15-20H2,1H3
InChIKeyGFQUSBGWHHDOES-UHFFFAOYSA-N
XLogP4.86
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one
CID 4740707
3-(2-hydroxyphenoxy)-1-[4-(4-phenoxyphenyl)piperazin-1-yl]propan-1-one
CID 4741032
2-(2-hydroxyphenoxy)-1-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 4740636
1-[4-[1-(2,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-(2-hydroxyphenoxy)propan-1-one
CID 4740668
4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2771225
2-(2-methoxyphenoxy)-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 113074011
5-[4-[(1S)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid
CID 2051092
3-phenoxy-1-[4-(4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one
CID 113076206
3-phenoxy-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propan-1-one
CID 108569450
4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid
CID 4741719
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
2-chloro-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 2050848

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one (CID 4740705) is 3-(2-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one is CC(c1ccc(Oc2ccccc2)cc1)N1CCN(C(=O)CCOc2ccccc2O)CC1.
What is the InChIKey of 3-(2-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one?
The InChIKey is GFQUSBGWHHDOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-21(22-11-13-24(14-12-22)33-23-7-3-2-4-8-23)28-16-18-29(19-17-28)27(31)15-20-32-26-10-6-5-9-25(26)30/h2-14,21,30H,15-20H2,1H3.
What are the key properties of 3-(2-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one?
3-(2-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one has a molecular weight of 446.55 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 4740705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).