(2,2,2-trifluoroacetyl) 2-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]propyl]benzoate

C24H21F3N4O4 — CID 87940857

IUPAC(2,2,2-trifluoroacetyl) 2-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]propyl]benzoate
SMILESNc1nc2ccccc2c2c1ncn2CCOCCCc1ccccc1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C24H21F3N4O4/c25-24(26,27)23(33)35-22(32)16-8-2-1-6-15(16)7-5-12-34-13-11-31-14-29-19-20(31)17-9-3-4-10-18(17)30-21(19)28/h1-4,6,8-10,14H,5,7,11-13H2,(H2,28,30)
InChIKeyUJWKETXUTOOUNN-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.06
Rot. Bonds8

About (2,2,2-trifluoroacetyl) 2-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]propyl]benzoate

(2,2,2-trifluoroacetyl) 2-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]propyl]benzoate (PubChem CID 87940857) has the molecular formula C24H21F3N4O4 and a molecular weight of 486.45 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]propyl]benzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]propyl]benzoate
PubChem CID87940857
Molecular FormulaC24H21F3N4O4
Molecular Weight486.45 g/mol
Exact Mass486.15
IUPAC Name(2,2,2-trifluoroacetyl) 2-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]propyl]benzoate
SMILESNc1nc2ccccc2c2c1ncn2CCOCCCc1ccccc1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C24H21F3N4O4/c25-24(26,27)23(33)35-22(32)16-8-2-1-6-15(16)7-5-12-34-13-11-31-14-29-19-20(31)17-9-3-4-10-18(17)30-21(19)28/h1-4,6,8-10,14H,5,7,11-13H2,(H2,28,30)
InChIKeyUJWKETXUTOOUNN-UHFFFAOYSA-N
XLogP4.06
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-2-phenylacetamide
CID 20608816
N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 20613683
4-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]prop-1-ynyl]thiophene-2-carbaldehyde;2,2,2-trifluoroacetic acid
CID 18760168
1-(3-aminopropyl)imidazo[4,5-c]quinolin-4-amine
CID 18783973
2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-4-(chloromethyl)benzamide
CID 68819765
1-hexadecylimidazo[4,5-c]quinolin-4-amine
CID 11418374
N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-2-phenoxypropanamide
CID 23512668
2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-cyanobenzamide
CID 68819953
N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]naphthalene-2-sulfonamide
CID 20613684
1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-2H-quinoline-8-carboxamide
CID 142033021
N-[8-(4-aminoimidazo[4,5-c]quinolin-1-yl)octyl]methanesulfonamide
CID 10362916
methyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate
CID 23381326

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]propyl]benzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]propyl]benzoate (CID 87940857) is (2,2,2-trifluoroacetyl) 2-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]propyl]benzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]propyl]benzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]propyl]benzoate is Nc1nc2ccccc2c2c1ncn2CCOCCCc1ccccc1C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]propyl]benzoate?
The InChIKey is UJWKETXUTOOUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4/c25-24(26,27)23(33)35-22(32)16-8-2-1-6-15(16)7-5-12-34-13-11-31-14-29-19-20(31)17-9-3-4-10-18(17)30-21(19)28/h1-4,6,8-10,14H,5,7,11-13H2,(H2,28,30).
What are the key properties of (2,2,2-trifluoroacetyl) 2-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]propyl]benzoate?
(2,2,2-trifluoroacetyl) 2-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]propyl]benzoate has a molecular weight of 486.45 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]propyl]benzoate is sourced from PubChem (CID 87940857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).