[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate

C23H24N2O6 — CID 46793320

IUPAC[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
SMILESCC(OC(=O)CCC(=O)c1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H24N2O6/c1-15(23(28)24-19-8-4-5-9-20(19)25(29)30)31-22(27)13-12-21(26)18-11-10-16-6-2-3-7-17(16)14-18/h4-5,8-11,14-15H,2-3,6-7,12-13H2,1H3,(H,24,28)
InChIKeyGEJBQYRSCUKAGW-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.01
Rot. Bonds8

About [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate

[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate (PubChem CID 46793320) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate.

Molecular Properties

Compound Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
PubChem CID46793320
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
SMILESCC(OC(=O)CCC(=O)c1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H24N2O6/c1-15(23(28)24-19-8-4-5-9-20(19)25(29)30)31-22(27)13-12-21(26)18-11-10-16-6-2-3-7-17(16)14-18/h4-5,8-11,14-15H,2-3,6-7,12-13H2,1H3,(H,24,28)
InChIKeyGEJBQYRSCUKAGW-UHFFFAOYSA-N
XLogP4.01
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.01
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

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579689
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 46806262
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 46811350
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8957330
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7485340
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 55357427
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclohexylpropanoate
CID 7840768
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8957237
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8957417
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate
CID 7196372
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843622
[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46666659

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
The IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate (CID 46793320) is [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate.
What is the SMILES notation for [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
The canonical SMILES for [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate is CC(OC(=O)CCC(=O)c1ccc2c(c1)CCCC2)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
The InChIKey is GEJBQYRSCUKAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-15(23(28)24-19-8-4-5-9-20(19)25(29)30)31-22(27)13-12-21(26)18-11-10-16-6-2-3-7-17(16)14-18/h4-5,8-11,14-15H,2-3,6-7,12-13H2,1H3,(H,24,28).
What are the key properties of [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate has a molecular weight of 424.45 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate is sourced from PubChem (CID 46793320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).