[2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate

C23H16N2O10 — CID 126188724

IUPAC[2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H16N2O10/c1-14(26)34-18-8-5-15(6-9-18)21(27)13-33-23(28)16-3-2-4-19(11-16)35-22-10-7-17(24(29)30)12-20(22)25(31)32/h2-12H,13H2,1H3
InChIKeyLFAAIPUKFUJZJR-UHFFFAOYSA-N
MW480.39 g/mol
LogP4.26
Rot. Bonds9

About [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate

[2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate (PubChem CID 126188724) has the molecular formula C23H16N2O10 and a molecular weight of 480.39 g/mol. Its IUPAC name is [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate.

Molecular Properties

Compound Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate
PubChem CID126188724
Molecular FormulaC23H16N2O10
Molecular Weight480.39 g/mol
Exact Mass480.08
IUPAC Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H16N2O10/c1-14(26)34-18-8-5-15(6-9-18)21(27)13-33-23(28)16-3-2-4-19(11-16)35-22-10-7-17(24(29)30)12-20(22)25(31)32/h2-12H,13H2,1H3
InChIKeyLFAAIPUKFUJZJR-UHFFFAOYSA-N
XLogP4.26
TPSA165.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-nitrobenzoate
CID 3375712
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate
CID 126189774
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147
[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate
CID 141129128
ethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate
CID 54555575
[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 4606659
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 1298893
butyl 3-(2,4-dinitrophenoxy)-5-hydroxybenzoate
CID 101039852

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate?
The IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate (CID 126188724) is [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate.
What is the SMILES notation for [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate?
The canonical SMILES for [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate is CC(=O)Oc1ccc(C(=O)COC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate?
The InChIKey is LFAAIPUKFUJZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O10/c1-14(26)34-18-8-5-15(6-9-18)21(27)13-33-23(28)16-3-2-4-19(11-16)35-22-10-7-17(24(29)30)12-20(22)25(31)32/h2-12H,13H2,1H3.
What are the key properties of [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate?
[2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate has a molecular weight of 480.39 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate is sourced from PubChem (CID 126188724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).