[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate

C20H19NO7 — CID 2287436

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
SMILESCCOc1ccc(C(=O)CCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H19NO7/c1-2-27-17-8-6-14(7-9-17)18(22)10-11-20(24)28-13-19(23)15-4-3-5-16(12-15)21(25)26/h3-9,12H,2,10-11,13H2,1H3
InChIKeyXRZJUSLEPHZGER-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.38
Rot. Bonds10

About [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate

[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate (PubChem CID 2287436) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
PubChem CID2287436
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
SMILESCCOc1ccc(C(=O)CCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H19NO7/c1-2-27-17-8-6-14(7-9-17)18(22)10-11-20(24)28-13-19(23)15-4-3-5-16(12-15)21(25)26/h3-9,12H,2,10-11,13H2,1H3
InChIKeyXRZJUSLEPHZGER-UHFFFAOYSA-N
XLogP3.38
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 16958483
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 2883131
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-nitrobenzoate
CID 3375712
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476756
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
2-(4-ethoxyphenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269466
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate
CID 2283989
(4-ethoxy-2-hydroxyphenyl)-(3-nitrophenyl)methanone
CID 141155514
[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 23742110
[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 19645364
1,3-dinitrobenzene;ethyl butanoate
CID 174738528

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate (CID 2287436) is [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate is CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate?
The InChIKey is XRZJUSLEPHZGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7/c1-2-27-17-8-6-14(7-9-17)18(22)10-11-20(24)28-13-19(23)15-4-3-5-16(12-15)21(25)26/h3-9,12H,2,10-11,13H2,1H3.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate?
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate has a molecular weight of 385.37 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 2287436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).