[4-(4-fluorophenyl)-4-oxobutyl] 3-(dimethylamino)benzoate

C19H20FNO3 — CID 2450215

IUPAC[4-(4-fluorophenyl)-4-oxobutyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCCCC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C19H20FNO3/c1-21(2)17-6-3-5-15(13-17)19(23)24-12-4-7-18(22)14-8-10-16(20)11-9-14/h3,5-6,8-11,13H,4,7,12H2,1-2H3
InChIKeyKWGSOXMUIXEGIH-UHFFFAOYSA-N
MW329.37 g/mol
LogP3.71
Rot. Bonds7

About [4-(4-fluorophenyl)-4-oxobutyl] 3-(dimethylamino)benzoate

[4-(4-fluorophenyl)-4-oxobutyl] 3-(dimethylamino)benzoate (PubChem CID 2450215) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-oxobutyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-4-oxobutyl] 3-(dimethylamino)benzoate
PubChem CID2450215
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name[4-(4-fluorophenyl)-4-oxobutyl] 3-(dimethylamino)benzoate
SMILESCN(C)c1cccc(C(=O)OCCCC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C19H20FNO3/c1-21(2)17-6-3-5-15(13-17)19(23)24-12-4-7-18(22)14-8-10-16(20)11-9-14/h3,5-6,8-11,13H,4,7,12H2,1-2H3
InChIKeyKWGSOXMUIXEGIH-UHFFFAOYSA-N
XLogP3.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 3-(dimethylamino)benzoate?
The IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 3-(dimethylamino)benzoate (CID 2450215) is [4-(4-fluorophenyl)-4-oxobutyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [4-(4-fluorophenyl)-4-oxobutyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [4-(4-fluorophenyl)-4-oxobutyl] 3-(dimethylamino)benzoate is CN(C)c1cccc(C(=O)OCCCC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [4-(4-fluorophenyl)-4-oxobutyl] 3-(dimethylamino)benzoate?
The InChIKey is KWGSOXMUIXEGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-21(2)17-6-3-5-15(13-17)19(23)24-12-4-7-18(22)14-8-10-16(20)11-9-14/h3,5-6,8-11,13H,4,7,12H2,1-2H3.
What are the key properties of [4-(4-fluorophenyl)-4-oxobutyl] 3-(dimethylamino)benzoate?
[4-(4-fluorophenyl)-4-oxobutyl] 3-(dimethylamino)benzoate has a molecular weight of 329.37 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-4-oxobutyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 2450215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).