(2,3,5,6-tetrafluorophenyl) 3-[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]propanoate

C47H68F4N6O12 — CID 155128333

IUPAC(2,3,5,6-tetrafluorophenyl) 3-[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]propanoate
SMILESCCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)CC3)cc12
InChIInChI=1S/C47H68F4N6O12/c1-2-3-4-40-54-44-36-33-35(5-6-39(36)53-47(52)45(44)55-40)57-10-8-56(9-11-57)12-14-60-16-18-62-20-22-64-24-26-66-28-30-68-32-31-67-29-27-65-25-23-63-21-19-61-17-15-59-13-7-41(58)69-46-42(50)37(48)34-38(49)43(46)51/h5-6,33-34H,2-4,7-32H2,1H3,(H2,52,53)(H,54,55)
InChIKeyGICVBQOYALZEHF-UHFFFAOYSA-N
MW985.08 g/mol
LogP4.88
Rot. Bonds38

About (2,3,5,6-tetrafluorophenyl) 3-[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]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[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]propanoate (PubChem CID 155128333) has the molecular formula C47H68F4N6O12 and a molecular weight of 985.08 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[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]propanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 3-[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]propanoate
PubChem CID155128333
Molecular FormulaC47H68F4N6O12
Molecular Weight985.08 g/mol
Exact Mass984.48
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[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]propanoate
SMILESCCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)c(F)cc(F)c4F)CC3)cc12
InChIInChI=1S/C47H68F4N6O12/c1-2-3-4-40-54-44-36-33-35(5-6-39(36)53-47(52)45(44)55-40)57-10-8-56(9-11-57)12-14-60-16-18-62-20-22-64-24-26-66-28-30-68-32-31-67-29-27-65-25-23-63-21-19-61-17-15-59-13-7-41(58)69-46-42(50)37(48)34-38(49)43(46)51/h5-6,33-34H,2-4,7-32H2,1H3,(H2,52,53)(H,54,55)
InChIKeyGICVBQOYALZEHF-UHFFFAOYSA-N
XLogP4.88
TPSA192.67 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds38
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.08
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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-[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]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-[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]propanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[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]propanoate (CID 155128333) is (2,3,5,6-tetrafluorophenyl) 3-[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]propanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[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]propanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[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]propanoate is CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=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-[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]propanoate?
The InChIKey is GICVBQOYALZEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H68F4N6O12/c1-2-3-4-40-54-44-36-33-35(5-6-39(36)53-47(52)45(44)55-40)57-10-8-56(9-11-57)12-14-60-16-18-62-20-22-64-24-26-66-28-30-68-32-31-67-29-27-65-25-23-63-21-19-61-17-15-59-13-7-41(58)69-46-42(50)37(48)34-38(49)43(46)51/h5-6,33-34H,2-4,7-32H2,1H3,(H2,52,53)(H,54,55).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[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]propanoate?
(2,3,5,6-tetrafluorophenyl) 3-[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]propanoate has a molecular weight of 985.08 g/mol, XLogP of 4.88, 38 rotatable bonds, 2 hydrogen bond donors, and 17 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-[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]propanoate is sourced from PubChem (CID 155128333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).