[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate

C22H23F3N2O7 — CID 27385999

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate
SMILESCCOc1cc(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)ccc1OCCOc1ccccc1
InChIInChI=1S/C22H23F3N2O7/c1-2-31-18-12-15(8-9-17(18)33-11-10-32-16-6-4-3-5-7-16)20(29)34-13-19(28)27-21(30)26-14-22(23,24)25/h3-9,12H,2,10-11,13-14H2,1H3,(H2,26,27,28,30)
InChIKeyCIAFJRPXVPQFKY-UHFFFAOYSA-N
MW484.43 g/mol
LogP3.09
Rot. Bonds11

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate (PubChem CID 27385999) has the molecular formula C22H23F3N2O7 and a molecular weight of 484.43 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate
PubChem CID27385999
Molecular FormulaC22H23F3N2O7
Molecular Weight484.43 g/mol
Exact Mass484.15
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate
SMILESCCOc1cc(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)ccc1OCCOc1ccccc1
InChIInChI=1S/C22H23F3N2O7/c1-2-31-18-12-15(8-9-17(18)33-11-10-32-16-6-4-3-5-7-16)20(29)34-13-19(28)27-21(30)26-14-22(23,24)25/h3-9,12H,2,10-11,13-14H2,1H3,(H2,26,27,28,30)
InChIKeyCIAFJRPXVPQFKY-UHFFFAOYSA-N
XLogP3.09
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate
CID 29394084
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 8952991
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 26829936
[2-(methylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561800
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 46617845
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 8572691
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate
CID 29242975
N,3-diethoxy-4-(2-phenoxyethoxy)benzamide
CID 30689941
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7556770
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate
CID 26734941
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(hydroxymethyl)benzoate
CID 8737123
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-methyl-3-nitrobenzoate
CID 8887025

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate (CID 27385999) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate is CCOc1cc(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)ccc1OCCOc1ccccc1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate?
The InChIKey is CIAFJRPXVPQFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O7/c1-2-31-18-12-15(8-9-17(18)33-11-10-32-16-6-4-3-5-7-16)20(29)34-13-19(28)27-21(30)26-14-22(23,24)25/h3-9,12H,2,10-11,13-14H2,1H3,(H2,26,27,28,30).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate has a molecular weight of 484.43 g/mol, XLogP of 3.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 27385999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).