(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C38H49F4N5O8 — CID 159990232

IUPAC(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C38H49F4N5O8/c1-2-3-10-30-46-35-36(26-8-4-5-9-29(26)45-38(35)43)47(30)14-7-6-13-44-31(48)11-15-50-17-19-52-21-23-54-24-22-53-20-18-51-16-12-32(49)55-37-33(41)27(39)25-28(40)34(37)42/h4-5,8-9,25H,2-3,6-7,10-24H2,1H3,(H2,43,45)(H,44,48)
InChIKeyHHPQLHGFBSUOFB-UHFFFAOYSA-N
MW779.83 g/mol
LogP5.43
Rot. Bonds27

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 159990232) has the molecular formula C38H49F4N5O8 and a molecular weight of 779.83 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID159990232
Molecular FormulaC38H49F4N5O8
Molecular Weight779.83 g/mol
Exact Mass779.35
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C38H49F4N5O8/c1-2-3-10-30-46-35-36(26-8-4-5-9-29(26)45-38(35)43)47(30)14-7-6-13-44-31(48)11-15-50-17-19-52-21-23-54-24-22-53-20-18-51-16-12-32(49)55-37-33(41)27(39)25-28(40)34(37)42/h4-5,8-9,25H,2-3,6-7,10-24H2,1H3,(H2,43,45)(H,44,48)
InChIKeyHHPQLHGFBSUOFB-UHFFFAOYSA-N
XLogP5.43
TPSA158.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.83
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]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-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 159990232) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is HHPQLHGFBSUOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49F4N5O8/c1-2-3-10-30-46-35-36(26-8-4-5-9-29(26)45-38(35)43)47(30)14-7-6-13-44-31(48)11-15-50-17-19-52-21-23-54-24-22-53-20-18-51-16-12-32(49)55-37-33(41)27(39)25-28(40)34(37)42/h4-5,8-9,25H,2-3,6-7,10-24H2,1H3,(H2,43,45)(H,44,48).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 779.83 g/mol, XLogP of 5.43, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 159990232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).