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

C32H37F4N5O5 — CID 147123887

IUPAC(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C32H37F4N5O5/c1-2-3-10-24-40-29-30(20-8-4-5-9-23(20)39-32(29)37)41(24)14-7-6-13-38-25(42)11-15-44-17-18-45-16-12-26(43)46-31-27(35)21(33)19-22(34)28(31)36/h4-5,8-9,19H,2-3,6-7,10-18H2,1H3,(H2,37,39)(H,38,42)
InChIKeyBOWZAIHMCNCILA-UHFFFAOYSA-N
MW647.67 g/mol
LogP5.38
Rot. Bonds18

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

(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate (PubChem CID 147123887) has the molecular formula C32H37F4N5O5 and a molecular weight of 647.67 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate
PubChem CID147123887
Molecular FormulaC32H37F4N5O5
Molecular Weight647.67 g/mol
Exact Mass647.27
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C32H37F4N5O5/c1-2-3-10-24-40-29-30(20-8-4-5-9-23(20)39-32(29)37)41(24)14-7-6-13-38-25(42)11-15-44-17-18-45-16-12-26(43)46-31-27(35)21(33)19-22(34)28(31)36/h4-5,8-9,19H,2-3,6-7,10-18H2,1H3,(H2,37,39)(H,38,42)
InChIKeyBOWZAIHMCNCILA-UHFFFAOYSA-N
XLogP5.38
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.67
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate (CID 147123887) is (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate?
The InChIKey is BOWZAIHMCNCILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F4N5O5/c1-2-3-10-24-40-29-30(20-8-4-5-9-23(20)39-32(29)37)41(24)14-7-6-13-38-25(42)11-15-44-17-18-45-16-12-26(43)46-31-27(35)21(33)19-22(34)28(31)36/h4-5,8-9,19H,2-3,6-7,10-18H2,1H3,(H2,37,39)(H,38,42).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate?
(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate has a molecular weight of 647.67 g/mol, XLogP of 5.38, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate is sourced from PubChem (CID 147123887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).