2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione

C28H14N4O9 — CID 3109986

IUPAC2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccc([N+](=O)[O-])cc3)C4=O)cc2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H14N4O9/c33-25-21-11-9-19(13-23(21)27(35)29(25)15-1-5-17(6-2-15)31(37)38)41-20-10-12-22-24(14-20)28(36)30(26(22)34)16-3-7-18(8-4-16)32(39)40/h1-14H
InChIKeyVQQONKSLROYGOZ-UHFFFAOYSA-N
MW550.44 g/mol
LogP4.90
Rot. Bonds6

About 2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione

2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione (PubChem CID 3109986) has the molecular formula C28H14N4O9 and a molecular weight of 550.44 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
PubChem CID3109986
Molecular FormulaC28H14N4O9
Molecular Weight550.44 g/mol
Exact Mass550.08
IUPAC Name2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccc([N+](=O)[O-])cc3)C4=O)cc2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H14N4O9/c33-25-21-11-9-19(13-23(21)27(35)29(25)15-1-5-17(6-2-15)31(37)38)41-20-10-12-22-24(14-20)28(36)30(26(22)34)16-3-7-18(8-4-16)32(39)40/h1-14H
InChIKeyVQQONKSLROYGOZ-UHFFFAOYSA-N
XLogP4.90
TPSA170.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.44
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-iodophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1126520
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1115457
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 1115477
5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione
CID 3108370
5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2834936
2-(2-hydroxy-4-nitrophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17296478
5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione
CID 1117013
5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione
CID 1296002
4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid
CID 5115325

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?
The IUPAC name of 2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione (CID 3109986) is 2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione.
What is the SMILES notation for 2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?
The canonical SMILES for 2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione is O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccc([N+](=O)[O-])cc3)C4=O)cc2C(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?
The InChIKey is VQQONKSLROYGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N4O9/c33-25-21-11-9-19(13-23(21)27(35)29(25)15-1-5-17(6-2-15)31(37)38)41-20-10-12-22-24(14-20)28(36)30(26(22)34)16-3-7-18(8-4-16)32(39)40/h1-14H.
What are the key properties of 2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?
2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione has a molecular weight of 550.44 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione is sourced from PubChem (CID 3109986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).