2-carboxy-4-(4-fluorophenyl)phenolate;2-hydroxyethyl(trimethyl)azanium

C18H22FNO4 — CID 68747995

IUPAC2-carboxy-4-(4-fluorophenyl)phenolate;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.O=C(O)c1cc(-c2ccc(F)cc2)ccc1[O-]
InChIInChI=1S/C13H9FO3.C5H14NO/c14-10-4-1-8(2-5-10)9-3-6-12(15)11(7-9)13(16)17;1-6(2,3)4-5-7/h1-7,15H,(H,16,17);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyOWUHOJJKBNVFDW-UHFFFAOYSA-M
MW335.38 g/mol
LogP1.95
Rot. Bonds4

About 2-carboxy-4-(4-fluorophenyl)phenolate;2-hydroxyethyl(trimethyl)azanium

2-carboxy-4-(4-fluorophenyl)phenolate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 68747995) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-carboxy-4-(4-fluorophenyl)phenolate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-carboxy-4-(4-fluorophenyl)phenolate;2-hydroxyethyl(trimethyl)azanium
PubChem CID68747995
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Name2-carboxy-4-(4-fluorophenyl)phenolate;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.O=C(O)c1cc(-c2ccc(F)cc2)ccc1[O-]
InChIInChI=1S/C13H9FO3.C5H14NO/c14-10-4-1-8(2-5-10)9-3-6-12(15)11(7-9)13(16)17;1-6(2,3)4-5-7/h1-7,15H,(H,16,17);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyOWUHOJJKBNVFDW-UHFFFAOYSA-M
XLogP1.95
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium)
CID 140907134
magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium;tetrahydrate
CID 68944978
lithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite
CID 54724027
magnesium;2-hydroxyethyl(trimethyl)azanium;2-oxidobenzoate
CID 131698602
2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate
CID 131746407
4-(4-fluorophenyl)-2-methylbenzoic acid
CID 46314576
2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
CID 174928429
5-(4-fluorophenyl)-2-prop-2-enoxybenzoic acid
CID 21416446
5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
5-(3-carboxy-4-hydroxyphenyl)-2-hydroxybenzoic acid;5-[4-(3-carboxy-4-hydroxyphenyl)phenyl]-2-hydroxybenzoic acid;5-[4-(3-carboxylato-4-oxidophenyl)phenyl]-2-oxidobenzoate;4,6-dihydroxybenzene-1,3-dicarboxylic acid;2,5-dihydroxyterephthalic acid;4,6-dioxidobenzene-1,3-dicarboxylate;2,5-dioxidoterephthalate
CID 160703833
2-carboxyphenolate;trimethyl(prop-2-enyl)azanium
CID 70450706
2-fluoro-5-(4-sulfamoylphenyl)benzoic acid
CID 110453860

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-(4-fluorophenyl)phenolate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 2-carboxy-4-(4-fluorophenyl)phenolate;2-hydroxyethyl(trimethyl)azanium (CID 68747995) is 2-carboxy-4-(4-fluorophenyl)phenolate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 2-carboxy-4-(4-fluorophenyl)phenolate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 2-carboxy-4-(4-fluorophenyl)phenolate;2-hydroxyethyl(trimethyl)azanium is C[N+](C)(C)CCO.O=C(O)c1cc(-c2ccc(F)cc2)ccc1[O-].
What is the InChIKey of 2-carboxy-4-(4-fluorophenyl)phenolate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is OWUHOJJKBNVFDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9FO3.C5H14NO/c14-10-4-1-8(2-5-10)9-3-6-12(15)11(7-9)13(16)17;1-6(2,3)4-5-7/h1-7,15H,(H,16,17);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of 2-carboxy-4-(4-fluorophenyl)phenolate;2-hydroxyethyl(trimethyl)azanium?
2-carboxy-4-(4-fluorophenyl)phenolate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 335.38 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-(4-fluorophenyl)phenolate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 68747995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).