[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate

C21H14N2O8 — CID 23764641

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
SMILESO=C(COC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H14N2O8/c24-20(15-2-1-3-17(12-15)23(28)29)13-30-21(25)14-4-8-18(9-5-14)31-19-10-6-16(7-11-19)22(26)27/h1-12H,13H2
InChIKeyDISBDUACMAGZCX-UHFFFAOYSA-N
MW422.35 g/mol
LogP4.34
Rot. Bonds8

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

[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate (PubChem CID 23764641) has the molecular formula C21H14N2O8 and a molecular weight of 422.35 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
PubChem CID23764641
Molecular FormulaC21H14N2O8
Molecular Weight422.35 g/mol
Exact Mass422.08
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
SMILESO=C(COC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H14N2O8/c24-20(15-2-1-3-17(12-15)23(28)29)13-30-21(25)14-4-8-18(9-5-14)31-19-10-6-16(7-11-19)22(26)27/h1-12H,13H2
InChIKeyDISBDUACMAGZCX-UHFFFAOYSA-N
XLogP4.34
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-nitrobenzoate
CID 7768657
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 7834788
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[2-(3-nitrophenyl)-2-oxoethyl] 3-formamidobenzoate
CID 168652711
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 23742110
[2-(3-nitrophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1142560

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate (CID 23764641) is [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate is O=C(COC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate?
The InChIKey is DISBDUACMAGZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O8/c24-20(15-2-1-3-17(12-15)23(28)29)13-30-21(25)14-4-8-18(9-5-14)31-19-10-6-16(7-11-19)22(26)27/h1-12H,13H2.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate?
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate has a molecular weight of 422.35 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate is sourced from PubChem (CID 23764641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).