[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 4-nitrobenzoate

C26H24N2O9 — CID 19645855

IUPAC[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 4-nitrobenzoate
SMILESCC1CCC2C(=O)N(CC(=O)OCC(=O)c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)C2C1
InChIInChI=1S/C26H24N2O9/c1-15-2-11-20-21(12-15)25(32)27(24(20)31)13-23(30)36-14-22(29)16-5-9-19(10-6-16)37-26(33)17-3-7-18(8-4-17)28(34)35/h3-10,15,20-21H,2,11-14H2,1H3
InChIKeyKOVVOOKKWUTXDG-UHFFFAOYSA-N
MW508.48 g/mol
LogP2.96
Rot. Bonds8

About [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 4-nitrobenzoate

[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 4-nitrobenzoate (PubChem CID 19645855) has the molecular formula C26H24N2O9 and a molecular weight of 508.48 g/mol. Its IUPAC name is [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 4-nitrobenzoate
PubChem CID19645855
Molecular FormulaC26H24N2O9
Molecular Weight508.48 g/mol
Exact Mass508.15
IUPAC Name[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 4-nitrobenzoate
SMILESCC1CCC2C(=O)N(CC(=O)OCC(=O)c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)C2C1
InChIInChI=1S/C26H24N2O9/c1-15-2-11-20-21(12-15)25(32)27(24(20)31)13-23(30)36-14-22(29)16-5-9-19(10-6-16)37-26(33)17-3-7-18(8-4-17)28(34)35/h3-10,15,20-21H,2,11-14H2,1H3
InChIKeyKOVVOOKKWUTXDG-UHFFFAOYSA-N
XLogP2.96
TPSA150.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 52.96
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19645857
[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
CID 19645819
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 100810031
[4-[2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenoxy]acetyl]phenyl] benzoate
CID 5015349
[4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 3-nitrobenzoate
CID 7258747
[4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate
CID 19646044
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906667
[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645392
(4-nitrophenyl) 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2291942
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40877909
(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 9116815
(4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7112812

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 4-nitrobenzoate (CID 19645855) is [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 4-nitrobenzoate is CC1CCC2C(=O)N(CC(=O)OCC(=O)c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)C2C1.
What is the InChIKey of [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 4-nitrobenzoate?
The InChIKey is KOVVOOKKWUTXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O9/c1-15-2-11-20-21(12-15)25(32)27(24(20)31)13-23(30)36-14-22(29)16-5-9-19(10-6-16)37-26(33)17-3-7-18(8-4-17)28(34)35/h3-10,15,20-21H,2,11-14H2,1H3.
What are the key properties of [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 4-nitrobenzoate?
[4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 4-nitrobenzoate has a molecular weight of 508.48 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxyacetyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 19645855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).