(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C49H73F4N5O12 — CID 155683287

IUPAC(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCCc1nc2c([nH]1)c(N)nc1cc(CCCCCN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)c(F)cc(F)c3F)ccc12
InChIInChI=1S/C49H73F4N5O12/c1-3-4-9-42-56-46-38-11-10-37(35-41(38)55-49(54)47(46)57-42)8-6-5-7-13-58(2)14-16-61-18-20-63-22-24-65-26-28-67-30-32-69-34-33-68-31-29-66-27-25-64-23-21-62-19-17-60-15-12-43(59)70-48-44(52)39(50)36-40(51)45(48)53/h10-11,35-36H,3-9,12-34H2,1-2H3,(H2,54,55)(H,56,57)
InChIKeyPIQZBQHWHRQOMC-UHFFFAOYSA-N
MW1000.14 g/mol
LogP6.40
Rot. Bonds43

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]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-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 155683287) has the molecular formula C49H73F4N5O12 and a molecular weight of 1000.14 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]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-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID155683287
Molecular FormulaC49H73F4N5O12
Molecular Weight1000.14 g/mol
Exact Mass999.52
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCCc1nc2c([nH]1)c(N)nc1cc(CCCCCN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)c(F)cc(F)c3F)ccc12
InChIInChI=1S/C49H73F4N5O12/c1-3-4-9-42-56-46-38-11-10-37(35-41(38)55-49(54)47(46)57-42)8-6-5-7-13-58(2)14-16-61-18-20-63-22-24-65-26-28-67-30-32-69-34-33-68-31-29-66-27-25-64-23-21-62-19-17-60-15-12-43(59)70-48-44(52)39(50)36-40(51)45(48)53/h10-11,35-36H,3-9,12-34H2,1-2H3,(H2,54,55)(H,56,57)
InChIKeyPIQZBQHWHRQOMC-UHFFFAOYSA-N
XLogP6.40
TPSA189.43 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds43
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.14
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]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-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]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-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 155683287) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]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-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]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-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCCCc1nc2c([nH]1)c(N)nc1cc(CCCCCN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)c(F)cc(F)c3F)ccc12.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is PIQZBQHWHRQOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H73F4N5O12/c1-3-4-9-42-56-46-38-11-10-37(35-41(38)55-49(54)47(46)57-42)8-6-5-7-13-58(2)14-16-61-18-20-63-22-24-65-26-28-67-30-32-69-34-33-68-31-29-66-27-25-64-23-21-62-19-17-60-15-12-43(59)70-48-44(52)39(50)36-40(51)45(48)53/h10-11,35-36H,3-9,12-34H2,1-2H3,(H2,54,55)(H,56,57).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]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-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1000.14 g/mol, XLogP of 6.40, 43 rotatable bonds, 2 hydrogen bond donors, and 16 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-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 155683287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).