4-[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]oxybutyl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate

C24H18F6N2O4 — CID 167298096

IUPAC4-[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]oxybutyl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate
SMILESO=C(OCCCCOC(=O)c1ccc(C2(C(F)(F)F)C=N2)cc1)c1ccc(C2(C(F)(F)F)C=N2)cc1
InChIInChI=1S/C24H18F6N2O4/c25-23(26,27)21(13-31-21)17-7-3-15(4-8-17)19(33)35-11-1-2-12-36-20(34)16-5-9-18(10-6-16)22(14-32-22)24(28,29)30/h3-10,13-14H,1-2,11-12H2
InChIKeyBWUKHDMSFRJEIO-UHFFFAOYSA-N
MW512.41 g/mol
LogP5.16
Rot. Bonds9

About 4-[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]oxybutyl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate

4-[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]oxybutyl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate (PubChem CID 167298096) has the molecular formula C24H18F6N2O4 and a molecular weight of 512.41 g/mol. Its IUPAC name is 4-[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]oxybutyl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate.

Molecular Properties

Compound Name4-[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]oxybutyl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate
PubChem CID167298096
Molecular FormulaC24H18F6N2O4
Molecular Weight512.41 g/mol
Exact Mass512.12
IUPAC Name4-[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]oxybutyl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate
SMILESO=C(OCCCCOC(=O)c1ccc(C2(C(F)(F)F)C=N2)cc1)c1ccc(C2(C(F)(F)F)C=N2)cc1
InChIInChI=1S/C24H18F6N2O4/c25-23(26,27)21(13-31-21)17-7-3-15(4-8-17)19(33)35-11-1-2-12-36-20(34)16-5-9-18(10-6-16)22(14-32-22)24(28,29)30/h3-10,13-14H,1-2,11-12H2
InChIKeyBWUKHDMSFRJEIO-UHFFFAOYSA-N
XLogP5.16
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.41
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-iodopropyl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
CID 118953432
(2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate
CID 101365276
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
bis(4-chlorobutyl) benzene-1,4-dicarboxylate
CID 139952854
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91738574
1-O-nonyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736767
1-O-hexyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736771
6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate
CID 101056754

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]oxybutyl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate?
The IUPAC name of 4-[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]oxybutyl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate (CID 167298096) is 4-[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]oxybutyl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate.
What is the SMILES notation for 4-[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]oxybutyl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate?
The canonical SMILES for 4-[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]oxybutyl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate is O=C(OCCCCOC(=O)c1ccc(C2(C(F)(F)F)C=N2)cc1)c1ccc(C2(C(F)(F)F)C=N2)cc1.
What is the InChIKey of 4-[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]oxybutyl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate?
The InChIKey is BWUKHDMSFRJEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N2O4/c25-23(26,27)21(13-31-21)17-7-3-15(4-8-17)19(33)35-11-1-2-12-36-20(34)16-5-9-18(10-6-16)22(14-32-22)24(28,29)30/h3-10,13-14H,1-2,11-12H2.
What are the key properties of 4-[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]oxybutyl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate?
4-[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]oxybutyl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate has a molecular weight of 512.41 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(trifluoromethyl)azirin-2-yl]benzoyl]oxybutyl 4-[2-(trifluoromethyl)azirin-2-yl]benzoate is sourced from PubChem (CID 167298096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).