(4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

C25H20N2O6 — CID 626418

IUPAC(4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)cc1
InChIInChI=1S/C25H20N2O6/c1-25(2,3)16-9-13-18(14-10-16)33-24(30)15-7-11-17(12-8-15)26-22(28)19-5-4-6-20(27(31)32)21(19)23(26)29/h4-14H,1-3H3
InChIKeyURJATVKKHUPGMZ-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.91
Rot. Bonds4

About (4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

(4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 626418) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is (4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
PubChem CID626418
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name(4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)cc1
InChIInChI=1S/C25H20N2O6/c1-25(2,3)16-9-13-18(14-10-16)33-24(30)15-7-11-17(12-8-15)26-22(28)19-5-4-6-20(27(31)32)21(19)23(26)29/h4-14H,1-3H3
InChIKeyURJATVKKHUPGMZ-UHFFFAOYSA-N
XLogP4.91
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
CID 1100283
[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate
CID 5142305
propyl 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19168389
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate
CID 19181898
(4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19173417
[2-(4-ethylphenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 1331886
2-[4-(3,4-dimethylphenoxy)phenyl]-4-nitroisoindole-1,3-dione
CID 4597058
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19646149
4-nitro-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 19168396
N-(3-hydroxyphenyl)-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 1357507
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate
CID 19646141
[2-[4-(3-methoxybenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 19646151

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of (4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (CID 626418) is (4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for (4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for (4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is CC(C)(C)c1ccc(OC(=O)c2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is URJATVKKHUPGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-25(2,3)16-9-13-18(14-10-16)33-24(30)15-7-11-17(12-8-15)26-22(28)19-5-4-6-20(27(31)32)21(19)23(26)29/h4-14H,1-3H3.
What are the key properties of (4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
(4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 444.44 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 626418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).