7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carbonitrile

C20H17FN2O3 — CID 89053434

IUPAC7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carbonitrile
SMILESCCOOCc1cc(C#N)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C20H17FN2O3/c1-2-25-26-12-16-9-15(10-22)18-8-14(11-23-19(18)20(16)24)7-13-3-5-17(21)6-4-13/h3-6,8-9,11,24H,2,7,12H2,1H3
InChIKeyIMCCFIAFQJARHU-UHFFFAOYSA-N
MW352.37 g/mol
LogP4.01
Rot. Bonds6

About 7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carbonitrile

7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carbonitrile (PubChem CID 89053434) has the molecular formula C20H17FN2O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is 7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carbonitrile.

Molecular Properties

Compound Name7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carbonitrile
PubChem CID89053434
Molecular FormulaC20H17FN2O3
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Name7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carbonitrile
SMILESCCOOCc1cc(C#N)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C20H17FN2O3/c1-2-25-26-12-16-9-15(10-22)18-8-14(11-23-19(18)20(16)24)7-13-3-5-17(21)6-4-13/h3-6,8-9,11,24H,2,7,12H2,1H3
InChIKeyIMCCFIAFQJARHU-UHFFFAOYSA-N
XLogP4.01
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

8-Quinolinol, 7-(4-ethyl-1-methyloctyl)-
CID 166430
5,7-Dimethyl-8-quinolinol
CID 762732
5-Methoxymethyl-7-piperidin-1-ylmethyl-quinolin-8-ol
CID 598979
5-(Methoxymethyl)-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-ol
CID 683744
5-(Methoxymethyl)-7-(1-pyrrolidinylmethyl)-8-quinolinol
CID 689261
5-((Benzyloxy)methyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 3426979
5-(Phenylmethyl)-8-quinolinol
CID 81403
5-(Ethoxymethyl)-7-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)quinolin-8-ol
CID 16012809
5-(Phenylmethoxymethyl)-7-(1-piperidinylmethyl)-8-quinolinol
CID 3238417
7-[(4-Methyl-1-piperazinyl)methyl]-5-(phenylmethoxymethyl)-8-quinolinol
CID 3242434
7-(Morpholin-4-ylmethyl)-5-(phenylmethoxymethyl)quinolin-8-ol
CID 3242810
7-((4-Fluorophenyl)(4-methylpiperazin-1-yl)methyl)quinolin-8-ol
CID 3637025

Frequently Asked Questions

What is the IUPAC name of 7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carbonitrile?
The IUPAC name of 7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carbonitrile (CID 89053434) is 7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carbonitrile.
What is the SMILES notation for 7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carbonitrile?
The canonical SMILES for 7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carbonitrile is CCOOCc1cc(C#N)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of 7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carbonitrile?
The InChIKey is IMCCFIAFQJARHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3/c1-2-25-26-12-16-9-15(10-22)18-8-14(11-23-19(18)20(16)24)7-13-3-5-17(21)6-4-13/h3-6,8-9,11,24H,2,7,12H2,1H3.
What are the key properties of 7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carbonitrile?
7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carbonitrile has a molecular weight of 352.37 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carbonitrile is sourced from PubChem (CID 89053434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).