4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate

C43H78N2O7 — CID 177180308

IUPAC4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate
SMILESCCCCC(CC)COc1cc(C(=O)OCCCCN2CCN(CCOCCO)CC2)cc(OCC(CC)CCCC)c1OCC(CC)CCCC
InChIInChI=1S/C43H78N2O7/c1-7-13-18-36(10-4)33-50-40-31-39(43(47)49-28-17-16-21-44-22-24-45(25-23-44)26-29-48-30-27-46)32-41(51-34-37(11-5)19-14-8-2)42(40)52-35-38(12-6)20-15-9-3/h31-32,36-38,46H,7-30,33-35H2,1-6H3
InChIKeySVVUNEHEMUIPQI-UHFFFAOYSA-N
MW735.10 g/mol
LogP9.04
Rot. Bonds32

About 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate

4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate (PubChem CID 177180308) has the molecular formula C43H78N2O7 and a molecular weight of 735.10 g/mol. Its IUPAC name is 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate.

Molecular Properties

Compound Name4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate
PubChem CID177180308
Molecular FormulaC43H78N2O7
Molecular Weight735.10 g/mol
Exact Mass734.58
IUPAC Name4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate
SMILESCCCCC(CC)COc1cc(C(=O)OCCCCN2CCN(CCOCCO)CC2)cc(OCC(CC)CCCC)c1OCC(CC)CCCC
InChIInChI=1S/C43H78N2O7/c1-7-13-18-36(10-4)33-50-40-31-39(43(47)49-28-17-16-21-44-22-24-45(25-23-44)26-29-48-30-27-46)32-41(51-34-37(11-5)19-14-8-2)42(40)52-35-38(12-6)20-15-9-3/h31-32,36-38,46H,7-30,33-35H2,1-6H3
InChIKeySVVUNEHEMUIPQI-UHFFFAOYSA-N
XLogP9.04
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.10
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate
CID 177180317
4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate
CID 177180268
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate
CID 10395776
3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate
CID 102440064
dodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate
CID 101074650
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate
CID 20610367
ethane;2-[2-(4-pentylpiperazin-1-yl)ethoxy]ethanol;tungsten
CID 156720121
ethyl 3-amino-4-(2-ethylhexoxy)benzoate
CID 63423326
2-[2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 86129872
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate
CID 102270700
2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631959

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate?
The IUPAC name of 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate (CID 177180308) is 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate.
What is the SMILES notation for 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate?
The canonical SMILES for 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate is CCCCC(CC)COc1cc(C(=O)OCCCCN2CCN(CCOCCO)CC2)cc(OCC(CC)CCCC)c1OCC(CC)CCCC.
What is the InChIKey of 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate?
The InChIKey is SVVUNEHEMUIPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78N2O7/c1-7-13-18-36(10-4)33-50-40-31-39(43(47)49-28-17-16-21-44-22-24-45(25-23-44)26-29-48-30-27-46)32-41(51-34-37(11-5)19-14-8-2)42(40)52-35-38(12-6)20-15-9-3/h31-32,36-38,46H,7-30,33-35H2,1-6H3.
What are the key properties of 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate?
4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate has a molecular weight of 735.10 g/mol, XLogP of 9.04, 32 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate is sourced from PubChem (CID 177180308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).