7-bromo-1-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-methyl-2-oxoquinolin-1-ium-3-carboxylic acid

C21H20BrFNO4+ — CID 123408890

IUPAC7-bromo-1-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-methyl-2-oxoquinolin-1-ium-3-carboxylic acid
SMILESCOCC[N+]1(Cc2cccc(F)c2)C(=O)C(C(=O)O)=C(C)c2ccc(Br)cc21
InChIInChI=1S/C21H19BrFNO4/c1-13-17-7-6-15(22)11-18(17)24(8-9-28-2,20(25)19(13)21(26)27)12-14-4-3-5-16(23)10-14/h3-7,10-11H,8-9,12H2,1-2H3/p+1
InChIKeyHPBPWWCXUBOAIV-UHFFFAOYSA-O
MW449.30 g/mol
LogP4.14
Rot. Bonds6

About 7-bromo-1-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-methyl-2-oxoquinolin-1-ium-3-carboxylic acid

7-bromo-1-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-methyl-2-oxoquinolin-1-ium-3-carboxylic acid (PubChem CID 123408890) has the molecular formula C21H20BrFNO4+ and a molecular weight of 449.30 g/mol. Its IUPAC name is 7-bromo-1-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-methyl-2-oxoquinolin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name7-bromo-1-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-methyl-2-oxoquinolin-1-ium-3-carboxylic acid
PubChem CID123408890
Molecular FormulaC21H20BrFNO4+
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Name7-bromo-1-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-methyl-2-oxoquinolin-1-ium-3-carboxylic acid
SMILESCOCC[N+]1(Cc2cccc(F)c2)C(=O)C(C(=O)O)=C(C)c2ccc(Br)cc21
InChIInChI=1S/C21H19BrFNO4/c1-13-17-7-6-15(22)11-18(17)24(8-9-28-2,20(25)19(13)21(26)27)12-14-4-3-5-16(23)10-14/h3-7,10-11H,8-9,12H2,1-2H3/p+1
InChIKeyHPBPWWCXUBOAIV-UHFFFAOYSA-O
XLogP4.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-methyl-2-oxoquinolin-1-ium-3-carboxylic acid?
The IUPAC name of 7-bromo-1-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-methyl-2-oxoquinolin-1-ium-3-carboxylic acid (CID 123408890) is 7-bromo-1-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-methyl-2-oxoquinolin-1-ium-3-carboxylic acid.
What is the SMILES notation for 7-bromo-1-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-methyl-2-oxoquinolin-1-ium-3-carboxylic acid?
The canonical SMILES for 7-bromo-1-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-methyl-2-oxoquinolin-1-ium-3-carboxylic acid is COCC[N+]1(Cc2cccc(F)c2)C(=O)C(C(=O)O)=C(C)c2ccc(Br)cc21.
What is the InChIKey of 7-bromo-1-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-methyl-2-oxoquinolin-1-ium-3-carboxylic acid?
The InChIKey is HPBPWWCXUBOAIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19BrFNO4/c1-13-17-7-6-15(22)11-18(17)24(8-9-28-2,20(25)19(13)21(26)27)12-14-4-3-5-16(23)10-14/h3-7,10-11H,8-9,12H2,1-2H3/p+1.
What are the key properties of 7-bromo-1-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-methyl-2-oxoquinolin-1-ium-3-carboxylic acid?
7-bromo-1-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-methyl-2-oxoquinolin-1-ium-3-carboxylic acid has a molecular weight of 449.30 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-methyl-2-oxoquinolin-1-ium-3-carboxylic acid is sourced from PubChem (CID 123408890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).