3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C22H24FNO4S — CID 166179277

IUPAC3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(OCCCOc1ccc(F)cc1)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C22H24FNO4S/c23-17-8-10-18(11-9-17)27-14-5-15-28-22(26)19-6-1-2-7-20(19)29-16-21(25)24-12-3-4-13-24/h1-2,6-11H,3-5,12-16H2
InChIKeyURRYOKYJNAAREN-UHFFFAOYSA-N
MW417.50 g/mol
LogP4.17
Rot. Bonds9

About 3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 166179277) has the molecular formula C22H24FNO4S and a molecular weight of 417.50 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID166179277
Molecular FormulaC22H24FNO4S
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(OCCCOc1ccc(F)cc1)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C22H24FNO4S/c23-17-8-10-18(11-9-17)27-14-5-15-28-22(26)19-6-1-2-7-20(19)29-16-21(25)24-12-3-4-13-24/h1-2,6-11H,3-5,12-16H2
InChIKeyURRYOKYJNAAREN-UHFFFAOYSA-N
XLogP4.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7199870
(2-amino-2-oxoethyl) 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2648719
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 41030457
(4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 55306418
[2-(cyclopentylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7209185
2-(2-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 39965228
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7283935
[2-(4-chlorophenyl)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2644708
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43351408
2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
CID 43238210
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2645169
[2-(2-iodoanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502259

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of 3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 166179277) is 3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for 3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for 3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is O=C(OCCCOc1ccc(F)cc1)c1ccccc1SCC(=O)N1CCCC1.
What is the InChIKey of 3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is URRYOKYJNAAREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4S/c23-17-8-10-18(11-9-17)27-14-5-15-28-22(26)19-6-1-2-7-20(19)29-16-21(25)24-12-3-4-13-24/h1-2,6-11H,3-5,12-16H2.
What are the key properties of 3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 417.50 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 166179277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).