6-[4-(2-tert-butyloxaziridin-3-yl)benzoyl]oxyhexyl 4-(2-tert-butyloxaziridin-3-yl)benzoate

C30H40N2O6 — CID 102486250

IUPAC6-[4-(2-tert-butyloxaziridin-3-yl)benzoyl]oxyhexyl 4-(2-tert-butyloxaziridin-3-yl)benzoate
SMILESCC(C)(C)N1OC1c1ccc(C(=O)OCCCCCCOC(=O)c2ccc(C3ON3C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H40N2O6/c1-29(2,3)31-25(37-31)21-11-15-23(16-12-21)27(33)35-19-9-7-8-10-20-36-28(34)24-17-13-22(14-18-24)26-32(38-26)30(4,5)6/h11-18,25-26H,7-10,19-20H2,1-6H3
InChIKeyRAFBRTKPYLPCQV-UHFFFAOYSA-N
MW524.66 g/mol
LogP6.35
Rot. Bonds11

About 6-[4-(2-tert-butyloxaziridin-3-yl)benzoyl]oxyhexyl 4-(2-tert-butyloxaziridin-3-yl)benzoate

6-[4-(2-tert-butyloxaziridin-3-yl)benzoyl]oxyhexyl 4-(2-tert-butyloxaziridin-3-yl)benzoate (PubChem CID 102486250) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is 6-[4-(2-tert-butyloxaziridin-3-yl)benzoyl]oxyhexyl 4-(2-tert-butyloxaziridin-3-yl)benzoate.

Molecular Properties

Compound Name6-[4-(2-tert-butyloxaziridin-3-yl)benzoyl]oxyhexyl 4-(2-tert-butyloxaziridin-3-yl)benzoate
PubChem CID102486250
Molecular FormulaC30H40N2O6
Molecular Weight524.66 g/mol
Exact Mass524.29
IUPAC Name6-[4-(2-tert-butyloxaziridin-3-yl)benzoyl]oxyhexyl 4-(2-tert-butyloxaziridin-3-yl)benzoate
SMILESCC(C)(C)N1OC1c1ccc(C(=O)OCCCCCCOC(=O)c2ccc(C3ON3C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H40N2O6/c1-29(2,3)31-25(37-31)21-11-15-23(16-12-21)27(33)35-19-9-7-8-10-20-36-28(34)24-17-13-22(14-18-24)26-32(38-26)30(4,5)6/h11-18,25-26H,7-10,19-20H2,1-6H3
InChIKeyRAFBRTKPYLPCQV-UHFFFAOYSA-N
XLogP6.35
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
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CID 91724658
tridecyl 4-tert-butylbenzoate
CID 91724016
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate
CID 101056754
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
13-[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoyl]oxytridecyl 4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)benzoate
CID 140585941

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-tert-butyloxaziridin-3-yl)benzoyl]oxyhexyl 4-(2-tert-butyloxaziridin-3-yl)benzoate?
The IUPAC name of 6-[4-(2-tert-butyloxaziridin-3-yl)benzoyl]oxyhexyl 4-(2-tert-butyloxaziridin-3-yl)benzoate (CID 102486250) is 6-[4-(2-tert-butyloxaziridin-3-yl)benzoyl]oxyhexyl 4-(2-tert-butyloxaziridin-3-yl)benzoate.
What is the SMILES notation for 6-[4-(2-tert-butyloxaziridin-3-yl)benzoyl]oxyhexyl 4-(2-tert-butyloxaziridin-3-yl)benzoate?
The canonical SMILES for 6-[4-(2-tert-butyloxaziridin-3-yl)benzoyl]oxyhexyl 4-(2-tert-butyloxaziridin-3-yl)benzoate is CC(C)(C)N1OC1c1ccc(C(=O)OCCCCCCOC(=O)c2ccc(C3ON3C(C)(C)C)cc2)cc1.
What is the InChIKey of 6-[4-(2-tert-butyloxaziridin-3-yl)benzoyl]oxyhexyl 4-(2-tert-butyloxaziridin-3-yl)benzoate?
The InChIKey is RAFBRTKPYLPCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-29(2,3)31-25(37-31)21-11-15-23(16-12-21)27(33)35-19-9-7-8-10-20-36-28(34)24-17-13-22(14-18-24)26-32(38-26)30(4,5)6/h11-18,25-26H,7-10,19-20H2,1-6H3.
What are the key properties of 6-[4-(2-tert-butyloxaziridin-3-yl)benzoyl]oxyhexyl 4-(2-tert-butyloxaziridin-3-yl)benzoate?
6-[4-(2-tert-butyloxaziridin-3-yl)benzoyl]oxyhexyl 4-(2-tert-butyloxaziridin-3-yl)benzoate has a molecular weight of 524.66 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-tert-butyloxaziridin-3-yl)benzoyl]oxyhexyl 4-(2-tert-butyloxaziridin-3-yl)benzoate is sourced from PubChem (CID 102486250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).