[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate

C23H21F3N2O6 — CID 46806262

IUPAC[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
SMILESCC(OC(=O)CCC(=O)c1ccc2c(c1)CCC2)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C23H21F3N2O6/c1-13(22(31)27-19-8-7-17(28(32)33)12-18(19)23(24,25)26)34-21(30)10-9-20(29)16-6-5-14-3-2-4-15(14)11-16/h5-8,11-13H,2-4,9-10H2,1H3,(H,27,31)
InChIKeyXVYSDSPFOHKQKY-UHFFFAOYSA-N
MW478.42 g/mol
LogP4.64
Rot. Bonds8

About [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate

[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate (PubChem CID 46806262) has the molecular formula C23H21F3N2O6 and a molecular weight of 478.42 g/mol. Its IUPAC name is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
PubChem CID46806262
Molecular FormulaC23H21F3N2O6
Molecular Weight478.42 g/mol
Exact Mass478.14
IUPAC Name[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
SMILESCC(OC(=O)CCC(=O)c1ccc2c(c1)CCC2)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C23H21F3N2O6/c1-13(22(31)27-19-8-7-17(28(32)33)12-18(19)23(24,25)26)34-21(30)10-9-20(29)16-6-5-14-3-2-4-15(14)11-16/h5-8,11-13H,2-4,9-10H2,1H3,(H,27,31)
InChIKeyXVYSDSPFOHKQKY-UHFFFAOYSA-N
XLogP4.64
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 54.64
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

[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 46793320
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8957330
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 46811350
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 8019398
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 55357427
[(2R)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018507
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8957237
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 55315011
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8957417
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 46786764
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 18279458
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55322590

Frequently Asked Questions

What is the IUPAC name of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The IUPAC name of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate (CID 46806262) is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate.
What is the SMILES notation for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The canonical SMILES for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate is CC(OC(=O)CCC(=O)c1ccc2c(c1)CCC2)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
The InChIKey is XVYSDSPFOHKQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O6/c1-13(22(31)27-19-8-7-17(28(32)33)12-18(19)23(24,25)26)34-21(30)10-9-20(29)16-6-5-14-3-2-4-15(14)11-16/h5-8,11-13H,2-4,9-10H2,1H3,(H,27,31).
What are the key properties of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate?
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate has a molecular weight of 478.42 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate is sourced from PubChem (CID 46806262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).