ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride

C16H15ClFNO3 — CID 82018166

IUPACethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride
SMILESCCOC(=O)c1cc[n+](CC(=O)c2ccc(F)cc2)cc1.[Cl-]
InChIInChI=1S/C16H15FNO3.ClH/c1-2-21-16(20)13-7-9-18(10-8-13)11-15(19)12-3-5-14(17)6-4-12;/h3-10H,2,11H2,1H3;1H/q+1;/p-1
InChIKeyWTCKBPAQUFYKJV-UHFFFAOYSA-M
MW323.75 g/mol
LogP-0.82
Rot. Bonds5

About ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride

ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride (PubChem CID 82018166) has the molecular formula C16H15ClFNO3 and a molecular weight of 323.75 g/mol. Its IUPAC name is ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride.

Molecular Properties

Compound Nameethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride
PubChem CID82018166
Molecular FormulaC16H15ClFNO3
Molecular Weight323.75 g/mol
Exact Mass323.07
IUPAC Nameethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride
SMILESCCOC(=O)c1cc[n+](CC(=O)c2ccc(F)cc2)cc1.[Cl-]
InChIInChI=1S/C16H15FNO3.ClH/c1-2-21-16(20)13-7-9-18(10-8-13)11-15(19)12-3-5-14(17)6-4-12;/h3-10H,2,11H2,1H3;1H/q+1;/p-1
InChIKeyWTCKBPAQUFYKJV-UHFFFAOYSA-M
XLogP-0.82
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone
CID 170860197
2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 174231210
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 8865368
ethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139735729
ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide
CID 126957218
1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126957097
ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate
CID 126180258
1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
CID 3330637
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride?
The IUPAC name of ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride (CID 82018166) is ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride.
What is the SMILES notation for ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride?
The canonical SMILES for ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride is CCOC(=O)c1cc[n+](CC(=O)c2ccc(F)cc2)cc1.[Cl-].
What is the InChIKey of ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride?
The InChIKey is WTCKBPAQUFYKJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15FNO3.ClH/c1-2-21-16(20)13-7-9-18(10-8-13)11-15(19)12-3-5-14(17)6-4-12;/h3-10H,2,11H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride?
ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride has a molecular weight of 323.75 g/mol, XLogP of -0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride is sourced from PubChem (CID 82018166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).