6-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxybutyl)-4-oxoquinoline-3-carboxylic acid

C21H19Cl2NO4 — CID 25034433

IUPAC6-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxybutyl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(CCCCO)c2ccc(Cc3ccc(Cl)cc3Cl)cc2c1=O
InChIInChI=1S/C21H19Cl2NO4/c22-15-5-4-14(18(23)11-15)9-13-3-6-19-16(10-13)20(26)17(21(27)28)12-24(19)7-1-2-8-25/h3-6,10-12,25H,1-2,7-9H2,(H,27,28)
InChIKeyGNKSISMYHDFYGM-UHFFFAOYSA-N
MW420.29 g/mol
LogP4.37
Rot. Bonds7

About 6-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxybutyl)-4-oxoquinoline-3-carboxylic acid

6-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxybutyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 25034433) has the molecular formula C21H19Cl2NO4 and a molecular weight of 420.29 g/mol. Its IUPAC name is 6-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxybutyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxybutyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID25034433
Molecular FormulaC21H19Cl2NO4
Molecular Weight420.29 g/mol
Exact Mass419.07
IUPAC Name6-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxybutyl)-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(CCCCO)c2ccc(Cc3ccc(Cl)cc3Cl)cc2c1=O
InChIInChI=1S/C21H19Cl2NO4/c22-15-5-4-14(18(23)11-15)9-13-3-6-19-16(10-13)20(26)17(21(27)28)12-24(19)7-1-2-8-25/h3-6,10-12,25H,1-2,7-9H2,(H,27,28)
InChIKeyGNKSISMYHDFYGM-UHFFFAOYSA-N
XLogP4.37
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.37
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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Related Compounds

6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 23635151
6-[(2-bromophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 5277019
1-(2-hydroxyethyl)-6-[[2-(methylsulfamoyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 23083952
6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
CID 58801769
6-[(2,3-dichlorophenyl)methyl]-1-(2-imidazol-1-ylethyl)-4-oxoquinoline-3-carboxylic acid
CID 5276971
6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxy-2-phenylethyl)-4-oxoquinoline-3-carboxylic acid
CID 5277010
7-chloro-6-fluoro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 70388176
1-ethyl-6-[3-(2-hydroxyethoxy)propyl]-4-oxoquinoline-3-carboxylic acid
CID 59864149
[1-butyl-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 68564465
6-[(2,3-dichlorophenyl)methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 5276969
1-(1-benzothiophen-2-ylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 5276989
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 5277064

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxybutyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxybutyl)-4-oxoquinoline-3-carboxylic acid (CID 25034433) is 6-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxybutyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxybutyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxybutyl)-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(CCCCO)c2ccc(Cc3ccc(Cl)cc3Cl)cc2c1=O.
What is the InChIKey of 6-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxybutyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is GNKSISMYHDFYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO4/c22-15-5-4-14(18(23)11-15)9-13-3-6-19-16(10-13)20(26)17(21(27)28)12-24(19)7-1-2-8-25/h3-6,10-12,25H,1-2,7-9H2,(H,27,28).
What are the key properties of 6-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxybutyl)-4-oxoquinoline-3-carboxylic acid?
6-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxybutyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 420.29 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dichlorophenyl)methyl]-1-(4-hydroxybutyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 25034433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).