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

C19H16BrFNO3+ — CID 123709099

IUPAC7-bromo-1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(=O)[N+](C)(Cc2ccc(F)cc2)c2cc(Br)ccc21
InChIInChI=1S/C19H15BrFNO3/c1-11-15-8-5-13(20)9-16(15)22(2,18(23)17(11)19(24)25)10-12-3-6-14(21)7-4-12/h3-9H,10H2,1-2H3/p+1
InChIKeyPKWPKJJYTPZQLS-UHFFFAOYSA-O
MW405.24 g/mol
LogP4.12
Rot. Bonds3

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

7-bromo-1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid (PubChem CID 123709099) has the molecular formula C19H16BrFNO3+ and a molecular weight of 405.24 g/mol. Its IUPAC name is 7-bromo-1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name7-bromo-1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid
PubChem CID123709099
Molecular FormulaC19H16BrFNO3+
Molecular Weight405.24 g/mol
Exact Mass404.03
IUPAC Name7-bromo-1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(=O)[N+](C)(Cc2ccc(F)cc2)c2cc(Br)ccc21
InChIInChI=1S/C19H15BrFNO3/c1-11-15-8-5-13(20)9-16(15)22(2,18(23)17(11)19(24)25)10-12-3-6-14(21)7-4-12/h3-9H,10H2,1-2H3/p+1
InChIKeyPKWPKJJYTPZQLS-UHFFFAOYSA-O
XLogP4.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 54.12
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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Related Compounds

7-bromo-N-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinoline-3-carboxamide
CID 56847016
7-bromo-N-[(3-fluorophenyl)-methyl]-1,4-dimethyl-2-oxo-1H-quinoline-3-carboxylic acid amide
CID 56847017
8-Bromo-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59241628
6-[4-(Dimethylamino)phenyl]-5-(4-fluorophenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid
CID 70384404
6-[4-(Dimethylamino)phenyl]-5-(4-fluorophenyl)-1-methyl-2-oxopyridine-3-carboxylic acid
CID 70384809
7-bromo-2-ethoxy-1-[(3-fluorophenyl)methyl]-4-methyl-2H-quinoline-3-carboxylic acid
CID 117899915
7-bromo-2-ethoxy-1-[(4-fluorophenyl)methyl]-4-methyl-2H-quinoline-3-carboxylic acid
CID 117899988
Ethyl 7-bromo-1-cyclopropyl-6-fluoro-2-oxoquinoline-3-carboxylate
CID 118864552
7-Bromo-1-cyclopropyl-6-fluoro-8-methyl-2-oxoquinoline-3-carboxylic acid
CID 118864621
1-[(3-Fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid
CID 123188650
1-[(4-Fluorophenyl)methyl]-1,4-dimethyl-2-oxo-7-(trifluoromethyl)quinolin-1-ium-3-carboxylic acid
CID 123396274
7-Bromo-1-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-methyl-2-oxoquinolin-1-ium-3-carboxylic acid
CID 123408890

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid?
The IUPAC name of 7-bromo-1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid (CID 123709099) is 7-bromo-1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid.
What is the SMILES notation for 7-bromo-1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid?
The canonical SMILES for 7-bromo-1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid is CC1=C(C(=O)O)C(=O)[N+](C)(Cc2ccc(F)cc2)c2cc(Br)ccc21.
What is the InChIKey of 7-bromo-1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid?
The InChIKey is PKWPKJJYTPZQLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15BrFNO3/c1-11-15-8-5-13(20)9-16(15)22(2,18(23)17(11)19(24)25)10-12-3-6-14(21)7-4-12/h3-9H,10H2,1-2H3/p+1.
What are the key properties of 7-bromo-1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid?
7-bromo-1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid has a molecular weight of 405.24 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[(4-fluorophenyl)methyl]-1,4-dimethyl-2-oxoquinolin-1-ium-3-carboxylic acid is sourced from PubChem (CID 123709099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).