5-ethyl-7-(ethylperoxymethyl)-3-[(4-fluorocyclohexa-1,3-dien-5-yn-1-yl)methyl]quinolin-8-ol

C21H20FNO3 — CID 89202166

IUPAC5-ethyl-7-(ethylperoxymethyl)-3-[(4-fluorocyclohexa-1,3-dien-5-yn-1-yl)methyl]quinolin-8-ol
SMILESCCOOCc1cc(CC)c2cc(Cc3c#cc(F)cc3)cnc2c1O
InChIInChI=1S/C21H20FNO3/c1-3-16-11-17(13-26-25-4-2)21(24)20-19(16)10-15(12-23-20)9-14-5-7-18(22)8-6-14/h5,7,10-12,24H,3-4,9,13H2,1-2H3
InChIKeyIREYYUBLZXHDIS-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.30
Rot. Bonds7

About 5-ethyl-7-(ethylperoxymethyl)-3-[(4-fluorocyclohexa-1,3-dien-5-yn-1-yl)methyl]quinolin-8-ol

5-ethyl-7-(ethylperoxymethyl)-3-[(4-fluorocyclohexa-1,3-dien-5-yn-1-yl)methyl]quinolin-8-ol (PubChem CID 89202166) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is 5-ethyl-7-(ethylperoxymethyl)-3-[(4-fluorocyclohexa-1,3-dien-5-yn-1-yl)methyl]quinolin-8-ol.

Molecular Properties

Compound Name5-ethyl-7-(ethylperoxymethyl)-3-[(4-fluorocyclohexa-1,3-dien-5-yn-1-yl)methyl]quinolin-8-ol
PubChem CID89202166
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name5-ethyl-7-(ethylperoxymethyl)-3-[(4-fluorocyclohexa-1,3-dien-5-yn-1-yl)methyl]quinolin-8-ol
SMILESCCOOCc1cc(CC)c2cc(Cc3c#cc(F)cc3)cnc2c1O
InChIInChI=1S/C21H20FNO3/c1-3-16-11-17(13-26-25-4-2)21(24)20-19(16)10-15(12-23-20)9-14-5-7-18(22)8-6-14/h5,7,10-12,24H,3-4,9,13H2,1-2H3
InChIKeyIREYYUBLZXHDIS-UHFFFAOYSA-N
XLogP4.30
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-7-(ethylperoxymethyl)-3-[(4-fluorocyclohexa-1,3-dien-5-yn-1-yl)methyl]quinolin-8-ol?
The IUPAC name of 5-ethyl-7-(ethylperoxymethyl)-3-[(4-fluorocyclohexa-1,3-dien-5-yn-1-yl)methyl]quinolin-8-ol (CID 89202166) is 5-ethyl-7-(ethylperoxymethyl)-3-[(4-fluorocyclohexa-1,3-dien-5-yn-1-yl)methyl]quinolin-8-ol.
What is the SMILES notation for 5-ethyl-7-(ethylperoxymethyl)-3-[(4-fluorocyclohexa-1,3-dien-5-yn-1-yl)methyl]quinolin-8-ol?
The canonical SMILES for 5-ethyl-7-(ethylperoxymethyl)-3-[(4-fluorocyclohexa-1,3-dien-5-yn-1-yl)methyl]quinolin-8-ol is CCOOCc1cc(CC)c2cc(Cc3c#cc(F)cc3)cnc2c1O.
What is the InChIKey of 5-ethyl-7-(ethylperoxymethyl)-3-[(4-fluorocyclohexa-1,3-dien-5-yn-1-yl)methyl]quinolin-8-ol?
The InChIKey is IREYYUBLZXHDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3/c1-3-16-11-17(13-26-25-4-2)21(24)20-19(16)10-15(12-23-20)9-14-5-7-18(22)8-6-14/h5,7,10-12,24H,3-4,9,13H2,1-2H3.
What are the key properties of 5-ethyl-7-(ethylperoxymethyl)-3-[(4-fluorocyclohexa-1,3-dien-5-yn-1-yl)methyl]quinolin-8-ol?
5-ethyl-7-(ethylperoxymethyl)-3-[(4-fluorocyclohexa-1,3-dien-5-yn-1-yl)methyl]quinolin-8-ol has a molecular weight of 353.39 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7-(ethylperoxymethyl)-3-[(4-fluorocyclohexa-1,3-dien-5-yn-1-yl)methyl]quinolin-8-ol is sourced from PubChem (CID 89202166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).