[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate

C20H13F3N2O6 — CID 40930170

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H13F3N2O6/c21-20(22,23)14-3-1-2-4-15(14)24-18(26)11-30-19(27)17-10-9-16(31-17)12-5-7-13(8-6-12)25(28)29/h1-10H,11H2,(H,24,26)
InChIKeyVUWZRVVFSATELX-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.67
Rot. Bonds6

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 40930170) has the molecular formula C20H13F3N2O6 and a molecular weight of 434.33 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID40930170
Molecular FormulaC20H13F3N2O6
Molecular Weight434.33 g/mol
Exact Mass434.07
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H13F3N2O6/c21-20(22,23)14-3-1-2-4-15(14)24-18(26)11-30-19(27)17-10-9-16(31-17)12-5-7-13(8-6-12)25(28)29/h1-10H,11H2,(H,24,26)
InChIKeyVUWZRVVFSATELX-UHFFFAOYSA-N
XLogP4.67
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355720
[2-(3,5-dimethylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691612
[2-(4-methoxyanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691610
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 4856783
[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 8569281
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 18085097
[2-(2-methoxyphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691509
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355805
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691513
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
CID 2517299
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588581

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 40930170) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate is O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is VUWZRVVFSATELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O6/c21-20(22,23)14-3-1-2-4-15(14)24-18(26)11-30-19(27)17-10-9-16(31-17)12-5-7-13(8-6-12)25(28)29/h1-10H,11H2,(H,24,26).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 434.33 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 40930170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).