[2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate

C16H10FNO3 — CID 8666868

IUPAC[2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C16H10FNO3/c17-14-3-1-2-13(8-14)15(19)10-21-16(20)12-6-4-11(9-18)5-7-12/h1-8H,10H2
InChIKeyZONMTSDARFNGBE-UHFFFAOYSA-N
MW283.26 g/mol
LogP2.74
Rot. Bonds4

About [2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate

[2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 8666868) has the molecular formula C16H10FNO3 and a molecular weight of 283.26 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate
PubChem CID8666868
Molecular FormulaC16H10FNO3
Molecular Weight283.26 g/mol
Exact Mass283.06
IUPAC Name[2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C16H10FNO3/c17-14-3-1-2-13(8-14)15(19)10-21-16(20)12-6-4-11(9-18)5-7-12/h1-8H,10H2
InChIKeyZONMTSDARFNGBE-UHFFFAOYSA-N
XLogP2.74
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-fluorophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 8676222
[2-(4-bromophenyl)-2-oxoethyl] 3-fluorobenzoate
CID 19132570
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 2592323
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 4576345
3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile
CID 8676993
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluorobenzoate
CID 9198451
[2-(3-fluorophenyl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 8676496
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 4-cyanobenzoate
CID 8018292
[2-(3-fluorophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 8666926
cyanomethyl 4-cyanobenzoate
CID 147259846
[2-(3-fluorophenyl)-2-oxoethyl] thiocyanate
CID 86245147
N-(4-cyanophenyl)-3-fluorobenzamide
CID 1122145

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate (CID 8666868) is [2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of [2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is ZONMTSDARFNGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO3/c17-14-3-1-2-13(8-14)15(19)10-21-16(20)12-6-4-11(9-18)5-7-12/h1-8H,10H2.
What are the key properties of [2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate?
[2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 283.26 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 8666868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).