[2-(4-nitrophenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

C24H16N2O8 — CID 23791276

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2C1=O
InChIInChI=1S/C24H16N2O8/c1-33-21-5-3-2-4-19(21)25-22(28)17-11-8-15(12-18(17)23(25)29)24(30)34-13-20(27)14-6-9-16(10-7-14)26(31)32/h2-12H,13H2,1H3
InChIKeyVDULWURYQJBDCQ-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.44
Rot. Bonds7

About [2-(4-nitrophenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 23791276) has the molecular formula C24H16N2O8 and a molecular weight of 460.40 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID23791276
Molecular FormulaC24H16N2O8
Molecular Weight460.40 g/mol
Exact Mass460.09
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2C1=O
InChIInChI=1S/C24H16N2O8/c1-33-21-5-3-2-4-19(21)25-22(28)17-11-8-15(12-18(17)23(25)29)24(30)34-13-20(27)14-6-9-16(10-7-14)26(31)32/h2-12H,13H2,1H3
InChIKeyVDULWURYQJBDCQ-UHFFFAOYSA-N
XLogP3.44
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.44
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(3-methoxyphenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1323928
[2-(4-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16645533
[2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3468196
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
[2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3500094
[2-(3-nitrophenyl)-2-oxoethyl] 2-(2,3-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216472
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185444
[2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126186063
[2-(4-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate
CID 23799802
[2-(4-chlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-sulfanylphenyl)isoindole-5-carboxylate
CID 23968270
2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218330
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216905

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 23791276) is [2-(4-nitrophenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is COc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2C1=O.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is VDULWURYQJBDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O8/c1-33-21-5-3-2-4-19(21)25-22(28)17-11-8-15(12-18(17)23(25)29)24(30)34-13-20(27)14-6-9-16(10-7-14)26(31)32/h2-12H,13H2,1H3.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(4-nitrophenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 460.40 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 23791276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).