[2-(4-fluorophenyl)-2-oxoethyl] 3-(dimethylamino)benzoate

C17H16FNO3 — CID 2642133

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H16FNO3/c1-19(2)15-5-3-4-13(10-15)17(21)22-11-16(20)12-6-8-14(18)9-7-12/h3-10H,11H2,1-2H3
InChIKeyFVKPHMQHTVKIFC-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.93
Rot. Bonds5

About [2-(4-fluorophenyl)-2-oxoethyl] 3-(dimethylamino)benzoate

[2-(4-fluorophenyl)-2-oxoethyl] 3-(dimethylamino)benzoate (PubChem CID 2642133) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 3-(dimethylamino)benzoate
PubChem CID2642133
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H16FNO3/c1-19(2)15-5-3-4-13(10-15)17(21)22-11-16(20)12-6-8-14(18)9-7-12/h3-10H,11H2,1-2H3
InChIKeyFVKPHMQHTVKIFC-UHFFFAOYSA-N
XLogP2.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 3-(dimethylamino)benzoate (CID 2642133) is [2-(4-fluorophenyl)-2-oxoethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OCC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 3-(dimethylamino)benzoate?
The InChIKey is FVKPHMQHTVKIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-19(2)15-5-3-4-13(10-15)17(21)22-11-16(20)12-6-8-14(18)9-7-12/h3-10H,11H2,1-2H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 3-(dimethylamino)benzoate?
[2-(4-fluorophenyl)-2-oxoethyl] 3-(dimethylamino)benzoate has a molecular weight of 301.32 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 2642133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).