tert-butyl 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetate

C32H39F9N2O4 — CID 19072509

IUPACtert-butyl 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetate
SMILESCCCCc1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(COC(C)=O)n1Cc1ccc(C(C(=O)OC(C)(C)C)C2CCCC2)cc1
InChIInChI=1S/C32H39F9N2O4/c1-6-7-12-24-42-26(29(33,34)30(35,36)31(37,38)32(39,40)41)23(18-46-19(2)44)43(24)17-20-13-15-22(16-14-20)25(21-10-8-9-11-21)27(45)47-28(3,4)5/h13-16,21,25H,6-12,17-18H2,1-5H3
InChIKeyZFTFYLLFZOHEDR-UHFFFAOYSA-N
MW686.66 g/mol
LogP8.88
Rot. Bonds13

About tert-butyl 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetate

tert-butyl 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetate (PubChem CID 19072509) has the molecular formula C32H39F9N2O4 and a molecular weight of 686.66 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetate
PubChem CID19072509
Molecular FormulaC32H39F9N2O4
Molecular Weight686.66 g/mol
Exact Mass686.28
IUPAC Nametert-butyl 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetate
SMILESCCCCc1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(COC(C)=O)n1Cc1ccc(C(C(=O)OC(C)(C)C)C2CCCC2)cc1
InChIInChI=1S/C32H39F9N2O4/c1-6-7-12-24-42-26(29(33,34)30(35,36)31(37,38)32(39,40)41)23(18-46-19(2)44)43(24)17-20-13-15-22(16-14-20)25(21-10-8-9-11-21)27(45)47-28(3,4)5/h13-16,21,25H,6-12,17-18H2,1-5H3
InChIKeyZFTFYLLFZOHEDR-UHFFFAOYSA-N
XLogP8.88
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.66
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetate?
The IUPAC name of tert-butyl 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetate (CID 19072509) is tert-butyl 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetate.
What is the SMILES notation for tert-butyl 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetate?
The canonical SMILES for tert-butyl 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetate is CCCCc1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(COC(C)=O)n1Cc1ccc(C(C(=O)OC(C)(C)C)C2CCCC2)cc1.
What is the InChIKey of tert-butyl 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetate?
The InChIKey is ZFTFYLLFZOHEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F9N2O4/c1-6-7-12-24-42-26(29(33,34)30(35,36)31(37,38)32(39,40)41)23(18-46-19(2)44)43(24)17-20-13-15-22(16-14-20)25(21-10-8-9-11-21)27(45)47-28(3,4)5/h13-16,21,25H,6-12,17-18H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetate?
tert-butyl 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetate has a molecular weight of 686.66 g/mol, XLogP of 8.88, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-(acetyloxymethyl)-2-butyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-1-yl]methyl]phenyl]-2-cyclopentylacetate is sourced from PubChem (CID 19072509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).