[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate

C30H20N2O10 — CID 3094936

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
SMILESO=C(COC(=O)c1cccc(-c2cccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H20N2O10/c33-27(19-7-11-25(12-8-19)31(37)38)17-41-29(35)23-5-1-3-21(15-23)22-4-2-6-24(16-22)30(36)42-18-28(34)20-9-13-26(14-10-20)32(39)40/h1-16H,17-18H2
InChIKeyIZJSKIBMZIUMRN-UHFFFAOYSA-N
MW568.49 g/mol
LogP5.25
Rot. Bonds11

About [2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate

[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate (PubChem CID 3094936) has the molecular formula C30H20N2O10 and a molecular weight of 568.49 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
PubChem CID3094936
Molecular FormulaC30H20N2O10
Molecular Weight568.49 g/mol
Exact Mass568.11
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
SMILESO=C(COC(=O)c1cccc(-c2cccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H20N2O10/c33-27(19-7-11-25(12-8-19)31(37)38)17-41-29(35)23-5-1-3-21(15-23)22-4-2-6-24(16-22)30(36)42-18-28(34)20-9-13-26(14-10-20)32(39)40/h1-16H,17-18H2
InChIKeyIZJSKIBMZIUMRN-UHFFFAOYSA-N
XLogP5.25
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.49
LogP ≤ 55.25
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'}

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Related Compounds

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-nitrobenzoate
CID 3375712
[2-(4-nitrophenyl)-2-oxoethyl] 3-(2-phenylethynyl)benzoate
CID 2251155
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate
CID 126024991
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 5209942
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216645
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 7834788
bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate
CID 3094939
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1106704

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate (CID 3094936) is [2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate is O=C(COC(=O)c1cccc(-c2cccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate?
The InChIKey is IZJSKIBMZIUMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O10/c33-27(19-7-11-25(12-8-19)31(37)38)17-41-29(35)23-5-1-3-21(15-23)22-4-2-6-24(16-22)30(36)42-18-28(34)20-9-13-26(14-10-20)32(39)40/h1-16H,17-18H2.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate?
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate has a molecular weight of 568.49 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate is sourced from PubChem (CID 3094936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).