[4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate

C29H24N2O9 — CID 19646044

IUPAC[4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate
SMILESO=C(CCCCCN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H24N2O9/c32-25(19-11-15-22(16-12-19)40-29(36)20-9-13-21(14-10-20)31(37)38)18-39-26(33)8-2-1-5-17-30-27(34)23-6-3-4-7-24(23)28(30)35/h3-4,6-7,9-16H,1-2,5,8,17-18H2
InChIKeyJHDABUCLOJIYQL-UHFFFAOYSA-N
MW544.52 g/mol
LogP4.40
Rot. Bonds12

About [4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate

[4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate (PubChem CID 19646044) has the molecular formula C29H24N2O9 and a molecular weight of 544.52 g/mol. Its IUPAC name is [4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate
PubChem CID19646044
Molecular FormulaC29H24N2O9
Molecular Weight544.52 g/mol
Exact Mass544.15
IUPAC Name[4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate
SMILESO=C(CCCCCN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H24N2O9/c32-25(19-11-15-22(16-12-19)40-29(36)20-9-13-21(14-10-20)31(37)38)18-39-26(33)8-2-1-5-17-30-27(34)23-6-3-4-7-24(23)28(30)35/h3-4,6-7,9-16H,1-2,5,8,17-18H2
InChIKeyJHDABUCLOJIYQL-UHFFFAOYSA-N
XLogP4.40
TPSA150.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.52
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-methylbenzoate
CID 19646108
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363316
[4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate
CID 3989332
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate
CID 19645428
[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645392
[4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate
CID 3279229
(4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate
CID 57206075
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione
CID 100984995
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19646149
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 40875686

Frequently Asked Questions

What is the IUPAC name of [4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate (CID 19646044) is [4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate is O=C(CCCCCN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate?
The InChIKey is JHDABUCLOJIYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O9/c32-25(19-11-15-22(16-12-19)40-29(36)20-9-13-21(14-10-20)31(37)38)18-39-26(33)8-2-1-5-17-30-27(34)23-6-3-4-7-24(23)28(30)35/h3-4,6-7,9-16H,1-2,5,8,17-18H2.
What are the key properties of [4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate?
[4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate has a molecular weight of 544.52 g/mol, XLogP of 4.40, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 19646044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).