4-[(6-bromo-3-methyl-1-oxido-2-phenylquinolin-1-ium-4-carbonyl)amino]-3-fluorobenzoic acid

C24H16BrFN2O4 — CID 118948617

IUPAC4-[(6-bromo-3-methyl-1-oxido-2-phenylquinolin-1-ium-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESCc1c(C(=O)Nc2ccc(C(=O)O)cc2F)c2cc(Br)ccc2[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C24H16BrFN2O4/c1-13-21(23(29)27-19-9-7-15(24(30)31)11-18(19)26)17-12-16(25)8-10-20(17)28(32)22(13)14-5-3-2-4-6-14/h2-12H,1H3,(H,27,29)(H,30,31)
InChIKeyXFKQOUQPPQEIHL-UHFFFAOYSA-N
MW495.30 g/mol
LogP5.30
Rot. Bonds4

About 4-[(6-bromo-3-methyl-1-oxido-2-phenylquinolin-1-ium-4-carbonyl)amino]-3-fluorobenzoic acid

4-[(6-bromo-3-methyl-1-oxido-2-phenylquinolin-1-ium-4-carbonyl)amino]-3-fluorobenzoic acid (PubChem CID 118948617) has the molecular formula C24H16BrFN2O4 and a molecular weight of 495.30 g/mol. Its IUPAC name is 4-[(6-bromo-3-methyl-1-oxido-2-phenylquinolin-1-ium-4-carbonyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(6-bromo-3-methyl-1-oxido-2-phenylquinolin-1-ium-4-carbonyl)amino]-3-fluorobenzoic acid
PubChem CID118948617
Molecular FormulaC24H16BrFN2O4
Molecular Weight495.30 g/mol
Exact Mass494.03
IUPAC Name4-[(6-bromo-3-methyl-1-oxido-2-phenylquinolin-1-ium-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESCc1c(C(=O)Nc2ccc(C(=O)O)cc2F)c2cc(Br)ccc2[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C24H16BrFN2O4/c1-13-21(23(29)27-19-9-7-15(24(30)31)11-18(19)26)17-12-16(25)8-10-20(17)28(32)22(13)14-5-3-2-4-6-14/h2-12H,1H3,(H,27,29)(H,30,31)
InChIKeyXFKQOUQPPQEIHL-UHFFFAOYSA-N
XLogP5.30
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.30
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-methyl-1-oxido-2-phenylquinolin-1-ium-4-carbonyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(6-bromo-3-methyl-1-oxido-2-phenylquinolin-1-ium-4-carbonyl)amino]-3-fluorobenzoic acid (CID 118948617) is 4-[(6-bromo-3-methyl-1-oxido-2-phenylquinolin-1-ium-4-carbonyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(6-bromo-3-methyl-1-oxido-2-phenylquinolin-1-ium-4-carbonyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(6-bromo-3-methyl-1-oxido-2-phenylquinolin-1-ium-4-carbonyl)amino]-3-fluorobenzoic acid is Cc1c(C(=O)Nc2ccc(C(=O)O)cc2F)c2cc(Br)ccc2[n+]([O-])c1-c1ccccc1.
What is the InChIKey of 4-[(6-bromo-3-methyl-1-oxido-2-phenylquinolin-1-ium-4-carbonyl)amino]-3-fluorobenzoic acid?
The InChIKey is XFKQOUQPPQEIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrFN2O4/c1-13-21(23(29)27-19-9-7-15(24(30)31)11-18(19)26)17-12-16(25)8-10-20(17)28(32)22(13)14-5-3-2-4-6-14/h2-12H,1H3,(H,27,29)(H,30,31).
What are the key properties of 4-[(6-bromo-3-methyl-1-oxido-2-phenylquinolin-1-ium-4-carbonyl)amino]-3-fluorobenzoic acid?
4-[(6-bromo-3-methyl-1-oxido-2-phenylquinolin-1-ium-4-carbonyl)amino]-3-fluorobenzoic acid has a molecular weight of 495.30 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-methyl-1-oxido-2-phenylquinolin-1-ium-4-carbonyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 118948617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).