2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid

C16H11FN2O4 — CID 86657096

IUPAC2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(Cn2ncc(=O)c3cccc(O)c32)ccc1F
InChIInChI=1S/C16H11FN2O4/c17-12-5-4-9(6-11(12)16(22)23)8-19-15-10(14(21)7-18-19)2-1-3-13(15)20/h1-7,20H,8H2,(H,22,23)
InChIKeyAYDJWXSXVDFOBS-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.99
Rot. Bonds3

About 2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid

2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid (PubChem CID 86657096) has the molecular formula C16H11FN2O4 and a molecular weight of 314.27 g/mol. Its IUPAC name is 2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid
PubChem CID86657096
Molecular FormulaC16H11FN2O4
Molecular Weight314.27 g/mol
Exact Mass314.07
IUPAC Name2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(Cn2ncc(=O)c3cccc(O)c32)ccc1F
InChIInChI=1S/C16H11FN2O4/c17-12-5-4-9(6-11(12)16(22)23)8-19-15-10(14(21)7-18-19)2-1-3-13(15)20/h1-7,20H,8H2,(H,22,23)
InChIKeyAYDJWXSXVDFOBS-UHFFFAOYSA-N
XLogP1.99
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid
CID 87361175
1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one
CID 87360782
1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one;2,2,2-trifluoroacetic acid
CID 171927736
5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 114012248
8-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one
CID 87361213
5-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]-2-fluorobenzoic acid
CID 107881028
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880971
2-fluoro-5-[(4-oxoquinazolin-1-yl)methyl]benzoic acid
CID 134322867
2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 107880974
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid
CID 107880673
4-chloro-1-[(3-fluoro-4-iodophenyl)methyl]indazole-7-carboxylic acid
CID 146187831

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid (CID 86657096) is 2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid is O=C(O)c1cc(Cn2ncc(=O)c3cccc(O)c32)ccc1F.
What is the InChIKey of 2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid?
The InChIKey is AYDJWXSXVDFOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O4/c17-12-5-4-9(6-11(12)16(22)23)8-19-15-10(14(21)7-18-19)2-1-3-13(15)20/h1-7,20H,8H2,(H,22,23).
What are the key properties of 2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid?
2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid has a molecular weight of 314.27 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(8-hydroxy-4-oxocinnolin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 86657096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).