tert-butyl 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboperoxoate

C19H19Cl4NO5 — CID 101203755

IUPACtert-butyl 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboperoxoate
SMILESCC(C)(C)OOC(=O)C1CCC(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)CC1
InChIInChI=1S/C19H19Cl4NO5/c1-19(2,3)29-28-18(27)8-4-6-9(7-5-8)24-16(25)10-11(17(24)26)13(21)15(23)14(22)12(10)20/h8-9H,4-7H2,1-3H3
InChIKeyUAQZQBOPXDNQDY-UHFFFAOYSA-N
MW483.18 g/mol
LogP5.73
Rot. Bonds3

About tert-butyl 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboperoxoate

tert-butyl 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboperoxoate (PubChem CID 101203755) has the molecular formula C19H19Cl4NO5 and a molecular weight of 483.18 g/mol. Its IUPAC name is tert-butyl 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboperoxoate.

Molecular Properties

Compound Nametert-butyl 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboperoxoate
PubChem CID101203755
Molecular FormulaC19H19Cl4NO5
Molecular Weight483.18 g/mol
Exact Mass481.00
IUPAC Nametert-butyl 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboperoxoate
SMILESCC(C)(C)OOC(=O)C1CCC(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)CC1
InChIInChI=1S/C19H19Cl4NO5/c1-19(2,3)29-28-18(27)8-4-6-9(7-5-8)24-16(25)10-11(17(24)26)13(21)15(23)14(22)12(10)20/h8-9H,4-7H2,1-3H3
InChIKeyUAQZQBOPXDNQDY-UHFFFAOYSA-N
XLogP5.73
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.18
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate
CID 101452695
tert-butyl cyclopropanecarboxylate
CID 157212632
10,11,14,15,21,22,25,26-octachloro-7,18-dicyclohexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 58194115
2-chloro-5-cyclopropyl-3-methylfuro[2,3-c]pyrrole-4,6-dione
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tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
2-(4-hydroxycyclohexyl)-4,7-dimethylisoindole-1,3-dione
CID 103430870
tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate
CID 71304764
2-(5-oxooxolan-3-yl)propan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 91596911
4,7-dichloro-2-cyclopentylisoindole-1,3-dione
CID 25144342
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
tert-butyl (7S)-3-chloro-7-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 58430341
3-methylpentan-3-yl piperidine-4-carboperoxoate
CID 20594902

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboperoxoate?
The IUPAC name of tert-butyl 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboperoxoate (CID 101203755) is tert-butyl 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboperoxoate.
What is the SMILES notation for tert-butyl 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboperoxoate?
The canonical SMILES for tert-butyl 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboperoxoate is CC(C)(C)OOC(=O)C1CCC(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)CC1.
What is the InChIKey of tert-butyl 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboperoxoate?
The InChIKey is UAQZQBOPXDNQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl4NO5/c1-19(2,3)29-28-18(27)8-4-6-9(7-5-8)24-16(25)10-11(17(24)26)13(21)15(23)14(22)12(10)20/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboperoxoate?
tert-butyl 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboperoxoate has a molecular weight of 483.18 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboperoxoate is sourced from PubChem (CID 101203755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).