[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate

C26H18N2O9 — CID 19646141

IUPAC[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate
SMILESCC(C(=O)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C26H18N2O9/c1-15(27-23(30)19-8-5-9-20(28(34)35)22(19)24(27)31)25(32)36-14-21(29)16-10-12-18(13-11-16)37-26(33)17-6-3-2-4-7-17/h2-13,15H,14H2,1H3
InChIKeyXLYBAPPATVXUOA-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.22
Rot. Bonds8

About [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate

[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate (PubChem CID 19646141) has the molecular formula C26H18N2O9 and a molecular weight of 502.44 g/mol. Its IUPAC name is [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate
PubChem CID19646141
Molecular FormulaC26H18N2O9
Molecular Weight502.44 g/mol
Exact Mass502.10
IUPAC Name[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate
SMILESCC(C(=O)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C26H18N2O9/c1-15(27-23(30)19-8-5-9-20(28(34)35)22(19)24(27)31)25(32)36-14-21(29)16-10-12-18(13-11-16)37-26(33)17-6-3-2-4-7-17/h2-13,15H,14H2,1H3
InChIKeyXLYBAPPATVXUOA-UHFFFAOYSA-N
XLogP3.22
TPSA150.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.22
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-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate
CID 19646139
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] benzoate
CID 19646099
phenacyl 3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2883052
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1311205
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoate
CID 2292752
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 695300
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19646149
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2901035
[4-[2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-methylbenzoate
CID 19646108
[2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19646151
phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 19646158

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate?
The IUPAC name of [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate (CID 19646141) is [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate.
What is the SMILES notation for [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate?
The canonical SMILES for [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate is CC(C(=O)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate?
The InChIKey is XLYBAPPATVXUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O9/c1-15(27-23(30)19-8-5-9-20(28(34)35)22(19)24(27)31)25(32)36-14-21(29)16-10-12-18(13-11-16)37-26(33)17-6-3-2-4-7-17/h2-13,15H,14H2,1H3.
What are the key properties of [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate?
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate has a molecular weight of 502.44 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate is sourced from PubChem (CID 19646141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).