[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate

C22H20F3NO5 — CID 29318949

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc2c(c1)CCC2)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H20F3NO5/c23-22(24,25)31-18-8-6-17(7-9-18)26-20(28)13-30-21(29)11-10-19(27)16-5-4-14-2-1-3-15(14)12-16/h4-9,12H,1-3,10-11,13H2,(H,26,28)
InChIKeyCZQVKEGYAFCEPM-UHFFFAOYSA-N
MW435.40 g/mol
LogP4.22
Rot. Bonds8

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate (PubChem CID 29318949) has the molecular formula C22H20F3NO5 and a molecular weight of 435.40 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
PubChem CID29318949
Molecular FormulaC22H20F3NO5
Molecular Weight435.40 g/mol
Exact Mass435.13
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc2c(c1)CCC2)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H20F3NO5/c23-22(24,25)31-18-8-6-17(7-9-18)26-20(28)13-30-21(29)11-10-19(27)16-5-4-14-2-1-3-15(14)12-16/h4-9,12H,1-3,10-11,13H2,(H,26,28)
InChIKeyCZQVKEGYAFCEPM-UHFFFAOYSA-N
XLogP4.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate with MolForge

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Related Compounds

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010507
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 29318947
[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010530
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010553
methyl 4-[[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxyacetyl]amino]benzoate
CID 7235156
methyl 2-[4-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]phenoxy]acetate
CID 55709002
[2-(4-fluoroanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706173
4-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzamide
CID 9441784
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-phenylpropanoate
CID 7958308
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate
CID 8012367
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4590438
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2640532

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate (CID 29318949) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate is O=C(COC(=O)CCC(=O)c1ccc2c(c1)CCC2)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The InChIKey is CZQVKEGYAFCEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO5/c23-22(24,25)31-18-8-6-17(7-9-18)26-20(28)13-30-21(29)11-10-19(27)16-5-4-14-2-1-3-15(14)12-16/h4-9,12H,1-3,10-11,13H2,(H,26,28).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate has a molecular weight of 435.40 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate is sourced from PubChem (CID 29318949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).