[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate

C19H18F3NO6 — CID 8013526

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C19H18F3NO6/c1-26-14-8-11(9-15(27-2)17(14)28-3)18(25)29-10-16(24)23-13-6-4-12(5-7-13)19(20,21)22/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyFJHVVRWTSDGXQL-UHFFFAOYSA-N
MW413.35 g/mol
LogP3.53
Rot. Bonds7

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate (PubChem CID 8013526) has the molecular formula C19H18F3NO6 and a molecular weight of 413.35 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate
PubChem CID8013526
Molecular FormulaC19H18F3NO6
Molecular Weight413.35 g/mol
Exact Mass413.11
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C19H18F3NO6/c1-26-14-8-11(9-15(27-2)17(14)28-3)18(25)29-10-16(24)23-13-6-4-12(5-7-13)19(20,21)22/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyFJHVVRWTSDGXQL-UHFFFAOYSA-N
XLogP3.53
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525997
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201449
3,4,5-trimethoxy-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]benzamide
CID 26682580
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 41229452
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxybenzoate
CID 7485742
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2665383
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681395
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009486
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methoxymethyl)benzoate
CID 7588473
[2-(4-carbamoylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499683
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014292
[2-(4-methoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 27110421

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate (CID 8013526) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is FJHVVRWTSDGXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO6/c1-26-14-8-11(9-15(27-2)17(14)28-3)18(25)29-10-16(24)23-13-6-4-12(5-7-13)19(20,21)22/h4-9H,10H2,1-3H3,(H,23,24).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 413.35 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 8013526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).