1-[(3-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid

C19H17FNO3+ — CID 123188650

IUPAC1-[(3-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(=O)[N+](C)(Cc2cccc(F)c2)c2ccccc21
InChIInChI=1S/C19H16FNO3/c1-12-15-8-3-4-9-16(15)21(2,18(22)17(12)19(23)24)11-13-6-5-7-14(20)10-13/h3-10H,11H2,1-2H3/p+1
InChIKeyXEDRXWQNJDZYNH-UHFFFAOYSA-O
MW326.35 g/mol
LogP3.36
Rot. Bonds3

About 1-[(3-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid

1-[(3-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid (PubChem CID 123188650) has the molecular formula C19H17FNO3+ and a molecular weight of 326.35 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid
PubChem CID123188650
Molecular FormulaC19H17FNO3+
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name1-[(3-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(=O)[N+](C)(Cc2cccc(F)c2)c2ccccc21
InChIInChI=1S/C19H16FNO3/c1-12-15-8-3-4-9-16(15)21(2,18(22)17(12)19(23)24)11-13-6-5-7-14(20)10-13/h3-10H,11H2,1-2H3/p+1
InChIKeyXEDRXWQNJDZYNH-UHFFFAOYSA-O
XLogP3.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[(3-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid (CID 123188650) is 1-[(3-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid is CC1=C(C(=O)O)C(=O)[N+](C)(Cc2cccc(F)c2)c2ccccc21.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid?
The InChIKey is XEDRXWQNJDZYNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16FNO3/c1-12-15-8-3-4-9-16(15)21(2,18(22)17(12)19(23)24)11-13-6-5-7-14(20)10-13/h3-10H,11H2,1-2H3/p+1.
What are the key properties of 1-[(3-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid?
1-[(3-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid is sourced from PubChem (CID 123188650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).