[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate

C20H17F6NO6 — CID 16525997

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESCOc1cc(NC(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(OC)c1OC
InChIInChI=1S/C20H17F6NO6/c1-30-14-7-13(8-15(31-2)17(14)32-3)27-16(28)9-33-18(29)10-4-11(19(21,22)23)6-12(5-10)20(24,25)26/h4-8H,9H2,1-3H3,(H,27,28)
InChIKeyYRJRSUWSUUYATR-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.55
Rot. Bonds7

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 16525997) has the molecular formula C20H17F6NO6 and a molecular weight of 481.35 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID16525997
Molecular FormulaC20H17F6NO6
Molecular Weight481.35 g/mol
Exact Mass481.10
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESCOc1cc(NC(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(OC)c1OC
InChIInChI=1S/C20H17F6NO6/c1-30-14-7-13(8-15(31-2)17(14)32-3)27-16(28)9-33-18(29)10-4-11(19(21,22)23)6-12(5-10)20(24,25)26/h4-8H,9H2,1-3H3,(H,27,28)
InChIKeyYRJRSUWSUUYATR-UHFFFAOYSA-N
XLogP4.55
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013526
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
CID 1252029
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate
CID 46649127
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 29406989
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
CID 2605916
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate
CID 7889737
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201449
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579980
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694483
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 41229452
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2337896
[2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 5034926

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate (CID 16525997) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate is COc1cc(NC(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is YRJRSUWSUUYATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6NO6/c1-30-14-7-13(8-15(31-2)17(14)32-3)27-16(28)9-33-18(29)10-4-11(19(21,22)23)6-12(5-10)20(24,25)26/h4-8H,9H2,1-3H3,(H,27,28).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 481.35 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 16525997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).