[2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate

C16H20FNO4 — CID 5186490

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H20FNO4/c1-12(19)18-10-4-2-3-5-16(21)22-11-15(20)13-6-8-14(17)9-7-13/h6-9H,2-5,10-11H2,1H3,(H,18,19)
InChIKeyUQIMCUSEZWTCFU-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.25
Rot. Bonds9

About [2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate

[2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate (PubChem CID 5186490) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate
PubChem CID5186490
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H20FNO4/c1-12(19)18-10-4-2-3-5-16(21)22-11-15(20)13-6-8-14(17)9-7-13/h6-9H,2-5,10-11H2,1H3,(H,18,19)
InChIKeyUQIMCUSEZWTCFU-UHFFFAOYSA-N
XLogP2.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-phenylpropanoate
CID 7627427
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate
CID 55734617
N-(3-acetamidopropyl)-5-(4-fluorophenyl)-5-oxopentanamide
CID 110309532
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948693
bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate
CID 3270757
4-(4-fluorophenyl)-N-heptyl-4-oxobutanamide
CID 10402147
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonylamino]butanoate
CID 7993662
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate
CID 7197417
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7489309
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate
CID 7874655
[2-(4-fluorophenyl)-2-oxoethyl] N-methylcarbamate
CID 144688613
N-[11-(3-fluoro-4-methoxyphenyl)-11-oxoundecyl]acetamide
CID 18434110

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate (CID 5186490) is [2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate is CC(=O)NCCCCCC(=O)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate?
The InChIKey is UQIMCUSEZWTCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-12(19)18-10-4-2-3-5-16(21)22-11-15(20)13-6-8-14(17)9-7-13/h6-9H,2-5,10-11H2,1H3,(H,18,19).
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate?
[2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate has a molecular weight of 309.34 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate is sourced from PubChem (CID 5186490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).