4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid

C25H26N2O3 — CID 4741719

IUPAC4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid
SMILESCC(c1ccc(Oc2ccccc2)cc1)N1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C25H26N2O3/c1-19(20-9-13-24(14-10-20)30-23-5-3-2-4-6-23)26-15-17-27(18-16-26)22-11-7-21(8-12-22)25(28)29/h2-14,19H,15-18H2,1H3,(H,28,29)
InChIKeyHMHIQFHVFDTJAU-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.06
Rot. Bonds6

About 4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid

4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid (PubChem CID 4741719) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid
PubChem CID4741719
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid
SMILESCC(c1ccc(Oc2ccccc2)cc1)N1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C25H26N2O3/c1-19(20-9-13-24(14-10-20)30-23-5-3-2-4-6-23)26-15-17-27(18-16-26)22-11-7-21(8-12-22)25(28)29/h2-14,19H,15-18H2,1H3,(H,28,29)
InChIKeyHMHIQFHVFDTJAU-UHFFFAOYSA-N
XLogP5.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2771225
4-[4-[1-(4-propan-2-ylphenyl)ethyl]piperazin-1-yl]benzoic acid
CID 4741691
4-[1-(4-phenylpiperazin-1-yl)ethyl]phenol
CID 82957492
4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2771200
4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
4-[4-[1-[4-(3-ethoxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide
CID 167167795
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone
CID 25336879
3-(4-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one
CID 4740707
3-(2-hydroxyphenoxy)-1-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]propan-1-one
CID 4740705
2-(4-phenoxyphenyl)propanoic acid
CID 527817
4-[4-[(1S)-1-(4-propan-2-ylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051023

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid (CID 4741719) is 4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid is CC(c1ccc(Oc2ccccc2)cc1)N1CCN(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid?
The InChIKey is HMHIQFHVFDTJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-19(20-9-13-24(14-10-20)30-23-5-3-2-4-6-23)26-15-17-27(18-16-26)22-11-7-21(8-12-22)25(28)29/h2-14,19H,15-18H2,1H3,(H,28,29).
What are the key properties of 4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid?
4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid has a molecular weight of 402.49 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-phenoxyphenyl)ethyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 4741719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).