4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid

C23H30N2O3 — CID 11058060

IUPAC4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
SMILESCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C23H30N2O3/c1-2-3-4-5-18-28-22-12-10-21(11-13-22)25-16-14-24(15-17-25)20-8-6-19(7-9-20)23(26)27/h6-13H,2-5,14-18H2,1H3,(H,26,27)
InChIKeyWBHLINJRRDAXOB-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.67
Rot. Bonds9

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

4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid (PubChem CID 11058060) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
PubChem CID11058060
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
SMILESCCCCCCOc1ccc(N2CCN(c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C23H30N2O3/c1-2-3-4-5-18-28-22-12-10-21(11-13-22)25-16-14-24(15-17-25)20-8-6-19(7-9-20)23(26)27/h6-13H,2-5,14-18H2,1H3,(H,26,27)
InChIKeyWBHLINJRRDAXOB-UHFFFAOYSA-N
XLogP4.67
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;4-octoxybenzoic acid
CID 144740890
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
[6-[4-(4-heptoxyphenyl)piperazin-1-yl]-3-pyridinyl]-phenylmethanone
CID 140981142
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
1-[4-[4-(3-hexoxyphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729325
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
methyl propanoate;4-pentoxybenzoic acid
CID 142016787
ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate
CID 118389815

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid (CID 11058060) is 4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid is CCCCCCOc1ccc(N2CCN(c3ccc(C(=O)O)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid?
The InChIKey is WBHLINJRRDAXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-2-3-4-5-18-28-22-12-10-21(11-13-22)25-16-14-24(15-17-25)20-8-6-19(7-9-20)23(26)27/h6-13H,2-5,14-18H2,1H3,(H,26,27).
What are the key properties of 4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid?
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid has a molecular weight of 382.50 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 11058060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).