6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylic acid

C22H22FNO4 — CID 54728575

IUPAC6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylic acid
SMILESCCCCCn1c(=O)c(C(=O)O)c(O)c2cc(Cc3ccc(F)cc3)ccc21
InChIInChI=1S/C22H22FNO4/c1-2-3-4-11-24-18-10-7-15(12-14-5-8-16(23)9-6-14)13-17(18)20(25)19(21(24)26)22(27)28/h5-10,13,25H,2-4,11-12H2,1H3,(H,27,28)
InChIKeyOKEFQLWBQZIUAU-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.33
Rot. Bonds7

About 6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylic acid

6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylic acid (PubChem CID 54728575) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylic acid
PubChem CID54728575
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylic acid
SMILESCCCCCn1c(=O)c(C(=O)O)c(O)c2cc(Cc3ccc(F)cc3)ccc21
InChIInChI=1S/C22H22FNO4/c1-2-3-4-11-24-18-10-7-15(12-14-5-8-16(23)9-6-14)13-17(18)20(25)19(21(24)26)22(27)28/h5-10,13,25H,2-4,11-12H2,1H3,(H,27,28)
InChIKeyOKEFQLWBQZIUAU-UHFFFAOYSA-N
XLogP4.33
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylic acid?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylic acid (CID 54728575) is 6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylic acid is CCCCCn1c(=O)c(C(=O)O)c(O)c2cc(Cc3ccc(F)cc3)ccc21.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylic acid?
The InChIKey is OKEFQLWBQZIUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4/c1-2-3-4-11-24-18-10-7-15(12-14-5-8-16(23)9-6-14)13-17(18)20(25)19(21(24)26)22(27)28/h5-10,13,25H,2-4,11-12H2,1H3,(H,27,28).
What are the key properties of 6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylic acid?
6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylic acid has a molecular weight of 383.42 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxylic acid is sourced from PubChem (CID 54728575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).