1-ethyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylic acid;methanesulfonic acid

C19H18FNO6S — CID 175339060

IUPAC1-ethyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylic acid;methanesulfonic acid
SMILESCCn1c(-c2cccc(F)c2)cc(=O)c2cc(C(=O)O)ccc21.CS(=O)(=O)O
InChIInChI=1S/C18H14FNO3.CH4O3S/c1-2-20-15-7-6-12(18(22)23)9-14(15)17(21)10-16(20)11-4-3-5-13(19)8-11;1-5(2,3)4/h3-10H,2H2,1H3,(H,22,23);1H3,(H,2,3,4)
InChIKeyZLSZGFXRUUEZFG-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.03
Rot. Bonds3

About 1-ethyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylic acid;methanesulfonic acid

1-ethyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylic acid;methanesulfonic acid (PubChem CID 175339060) has the molecular formula C19H18FNO6S and a molecular weight of 407.42 g/mol. Its IUPAC name is 1-ethyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylic acid;methanesulfonic acid.

Molecular Properties

Compound Name1-ethyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylic acid;methanesulfonic acid
PubChem CID175339060
Molecular FormulaC19H18FNO6S
Molecular Weight407.42 g/mol
Exact Mass407.08
IUPAC Name1-ethyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylic acid;methanesulfonic acid
SMILESCCn1c(-c2cccc(F)c2)cc(=O)c2cc(C(=O)O)ccc21.CS(=O)(=O)O
InChIInChI=1S/C18H14FNO3.CH4O3S/c1-2-20-15-7-6-12(18(22)23)9-14(15)17(21)10-16(20)11-4-3-5-13(19)8-11;1-5(2,3)4/h3-10H,2H2,1H3,(H,22,23);1H3,(H,2,3,4)
InChIKeyZLSZGFXRUUEZFG-UHFFFAOYSA-N
XLogP3.03
TPSA113.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxylic acid
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1-ethyl-6-(3-fluorophenyl)-4-sulfanylidenepyrimidin-2-one
CID 121206521
4-(3-fluorophenyl)-3-(pentylamino)benzoic acid
CID 126635244
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
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CID 46312321
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CID 117177444

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylic acid;methanesulfonic acid?
The IUPAC name of 1-ethyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylic acid;methanesulfonic acid (CID 175339060) is 1-ethyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylic acid;methanesulfonic acid.
What is the SMILES notation for 1-ethyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylic acid;methanesulfonic acid?
The canonical SMILES for 1-ethyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylic acid;methanesulfonic acid is CCn1c(-c2cccc(F)c2)cc(=O)c2cc(C(=O)O)ccc21.CS(=O)(=O)O.
What is the InChIKey of 1-ethyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylic acid;methanesulfonic acid?
The InChIKey is ZLSZGFXRUUEZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO3.CH4O3S/c1-2-20-15-7-6-12(18(22)23)9-14(15)17(21)10-16(20)11-4-3-5-13(19)8-11;1-5(2,3)4/h3-10H,2H2,1H3,(H,22,23);1H3,(H,2,3,4).
What are the key properties of 1-ethyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylic acid;methanesulfonic acid?
1-ethyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylic acid;methanesulfonic acid has a molecular weight of 407.42 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylic acid;methanesulfonic acid is sourced from PubChem (CID 175339060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).