(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C51H76F4N6O14 — CID 155128360

IUPAC(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)CC3)cc12
InChIInChI=1S/C51H76F4N6O14/c1-2-3-4-44-58-48-40-37-39(5-6-43(40)57-51(56)49(48)59-44)61-10-8-60(9-11-61)12-14-64-16-18-66-20-22-68-24-26-70-28-30-72-32-34-74-36-35-73-33-31-71-29-27-69-25-23-67-21-19-65-17-15-63-13-7-45(62)75-50-46(54)41(52)38-42(53)47(50)55/h5-6,37-38H,2-4,7-36H2,1H3,(H2,56,57)(H,58,59)
InChIKeyZTZQCPVUAAFPEX-UHFFFAOYSA-N
MW1073.19 g/mol
LogP4.91
Rot. Bonds44

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 155128360) has the molecular formula C51H76F4N6O14 and a molecular weight of 1073.19 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID155128360
Molecular FormulaC51H76F4N6O14
Molecular Weight1073.19 g/mol
Exact Mass1072.54
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)CC3)cc12
InChIInChI=1S/C51H76F4N6O14/c1-2-3-4-44-58-48-40-37-39(5-6-43(40)57-51(56)49(48)59-44)61-10-8-60(9-11-61)12-14-64-16-18-66-20-22-68-24-26-70-28-30-72-32-34-74-36-35-73-33-31-71-29-27-69-25-23-67-21-19-65-17-15-63-13-7-45(62)75-50-46(54)41(52)38-42(53)47(50)55/h5-6,37-38H,2-4,7-36H2,1H3,(H2,56,57)(H,58,59)
InChIKeyZTZQCPVUAAFPEX-UHFFFAOYSA-N
XLogP4.91
TPSA211.13 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds44
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.19
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 155128360) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)CC3)cc12.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is ZTZQCPVUAAFPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H76F4N6O14/c1-2-3-4-44-58-48-40-37-39(5-6-43(40)57-51(56)49(48)59-44)61-10-8-60(9-11-61)12-14-64-16-18-66-20-22-68-24-26-70-28-30-72-32-34-74-36-35-73-33-31-71-29-27-69-25-23-67-21-19-65-17-15-63-13-7-45(62)75-50-46(54)41(52)38-42(53)47(50)55/h5-6,37-38H,2-4,7-36H2,1H3,(H2,56,57)(H,58,59).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1073.19 g/mol, XLogP of 4.91, 44 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 155128360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).