7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid

C21H20FNO5 — CID 89053438

IUPAC7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
SMILESCCOOCc1cc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1OC
InChIInChI=1S/C21H20FNO5/c1-3-27-28-12-15-10-18(21(24)25)17-9-14(11-23-19(17)20(15)26-2)8-13-4-6-16(22)7-5-13/h4-7,9-11H,3,8,12H2,1-2H3,(H,24,25)
InChIKeyVRXBBMAXCGWDHK-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.14
Rot. Bonds8

About 7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid

7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid (PubChem CID 89053438) has the molecular formula C21H20FNO5 and a molecular weight of 385.39 g/mol. Its IUPAC name is 7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid.

Molecular Properties

Compound Name7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
PubChem CID89053438
Molecular FormulaC21H20FNO5
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Name7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
SMILESCCOOCc1cc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1OC
InChIInChI=1S/C21H20FNO5/c1-3-27-28-12-15-10-18(21(24)25)17-9-14(11-23-19(17)20(15)26-2)8-13-4-6-16(22)7-5-13/h4-7,9-11H,3,8,12H2,1-2H3,(H,24,25)
InChIKeyVRXBBMAXCGWDHK-UHFFFAOYSA-N
XLogP4.14
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.14
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

3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5,7-dicarboxylic acid
CID 59696491
7-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid
CID 58762886
7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carboxamide
CID 88870180
5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylic acid
CID 58763105
ethane;methyl 5-ethyl-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-7-carboxylate
CID 142873059
3-[(4-fluorophenyl)methyl]-7-methyl-8-phenylmethoxyquinoline-5-carboxylic acid
CID 59696278
7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carbonitrile
CID 89053434
3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid
CID 68820294
5-bromo-3-[(4-fluorophenyl)methyl]-8-phenylmethoxyquinoline-7-carboxylic acid
CID 59696323
5-bromo-3-[(4-fluorophenyl)methyl]-8-methoxy-N-methylquinoline-7-carboxamide
CID 71056445
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
CID 68820578
dimethyl 3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-5,7-dicarboxylate
CID 59696253

Frequently Asked Questions

What is the IUPAC name of 7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid?
The IUPAC name of 7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid (CID 89053438) is 7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid.
What is the SMILES notation for 7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid?
The canonical SMILES for 7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid is CCOOCc1cc(C(=O)O)c2cc(Cc3ccc(F)cc3)cnc2c1OC.
What is the InChIKey of 7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid?
The InChIKey is VRXBBMAXCGWDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5/c1-3-27-28-12-15-10-18(21(24)25)17-9-14(11-23-19(17)20(15)26-2)8-13-4-6-16(22)7-5-13/h4-7,9-11H,3,8,12H2,1-2H3,(H,24,25).
What are the key properties of 7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid?
7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5-carboxylic acid has a molecular weight of 385.39 g/mol, XLogP of 4.14, 8 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-methoxyquinoline-5-carboxylic acid is sourced from PubChem (CID 89053438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).