[(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate

C20H16F3NO6 — CID 2513576

IUPAC[(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESO=C(COc1ccccc1C(=O)O[C@H]1CCOC1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3NO6/c21-20(22,23)12-4-3-5-13(10-12)24-17(25)11-29-15-7-2-1-6-14(15)18(26)30-16-8-9-28-19(16)27/h1-7,10,16H,8-9,11H2,(H,24,25)/t16-/m0/s1
InChIKeyBSSBJDQVDRIFLQ-INIZCTEOSA-N
MW423.34 g/mol
LogP3.20
Rot. Bonds6

About [(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate

[(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate (PubChem CID 2513576) has the molecular formula C20H16F3NO6 and a molecular weight of 423.34 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
PubChem CID2513576
Molecular FormulaC20H16F3NO6
Molecular Weight423.34 g/mol
Exact Mass423.09
IUPAC Name[(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
SMILESO=C(COc1ccccc1C(=O)O[C@H]1CCOC1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3NO6/c21-20(22,23)12-4-3-5-13(10-12)24-17(25)11-29-15-7-2-1-6-14(15)18(26)30-16-8-9-28-19(16)27/h1-7,10,16H,8-9,11H2,(H,24,25)/t16-/m0/s1
InChIKeyBSSBJDQVDRIFLQ-INIZCTEOSA-N
XLogP3.20
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate with MolForge

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Related Compounds

2-(2-acetylphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 112781566
(1,3-dioxoisoindol-2-yl)methyl 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 4856332
[(3R)-2-oxooxolan-3-yl] 2-chloro-5-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2646121
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 2413634
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 98399016
N-(3-chloro-2-methylphenyl)-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 1313623
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 3362785
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2-methoxyphenoxy)acetate
CID 8913496
2-phenoxy-N-[4-[3-(trifluoromethyl)anilino]phenyl]acetamide
CID 112988067
1-(2-oxooxolan-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134096916
2-(4-bromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1177163
2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4260548

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate (CID 2513576) is [(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate is O=C(COc1ccccc1C(=O)O[C@H]1CCOC1=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
The InChIKey is BSSBJDQVDRIFLQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16F3NO6/c21-20(22,23)12-4-3-5-13(10-12)24-17(25)11-29-15-7-2-1-6-14(15)18(26)30-16-8-9-28-19(16)27/h1-7,10,16H,8-9,11H2,(H,24,25)/t16-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate?
[(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate has a molecular weight of 423.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate is sourced from PubChem (CID 2513576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).