tert-butyl [5-[[[5-[5-cyano-2-(trifluoromethyl)phenoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxycarbonylamino]methyl]-2-(trifluoromethyl)phenyl] carbonate

C31H34F6N2O8 — CID 143346388

IUPACtert-butyl [5-[[[5-[5-cyano-2-(trifluoromethyl)phenoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxycarbonylamino]methyl]-2-(trifluoromethyl)phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1cc(CNC(=O)OC(C)(C)CCC(C)(C)OC(=O)Oc2cc(C#N)ccc2C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C31H34F6N2O8/c1-27(2,3)46-25(41)43-23-15-19(9-11-21(23)31(35,36)37)17-39-24(40)45-28(4,5)12-13-29(6,7)47-26(42)44-22-14-18(16-38)8-10-20(22)30(32,33)34/h8-11,14-15H,12-13,17H2,1-7H3,(H,39,40)
InChIKeyLXBBXSONRDTZFQ-UHFFFAOYSA-N
MW676.61 g/mol
LogP8.69
Rot. Bonds9

About tert-butyl [5-[[[5-[5-cyano-2-(trifluoromethyl)phenoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxycarbonylamino]methyl]-2-(trifluoromethyl)phenyl] carbonate

tert-butyl [5-[[[5-[5-cyano-2-(trifluoromethyl)phenoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxycarbonylamino]methyl]-2-(trifluoromethyl)phenyl] carbonate (PubChem CID 143346388) has the molecular formula C31H34F6N2O8 and a molecular weight of 676.61 g/mol. Its IUPAC name is tert-butyl [5-[[[5-[5-cyano-2-(trifluoromethyl)phenoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxycarbonylamino]methyl]-2-(trifluoromethyl)phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [5-[[[5-[5-cyano-2-(trifluoromethyl)phenoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxycarbonylamino]methyl]-2-(trifluoromethyl)phenyl] carbonate
PubChem CID143346388
Molecular FormulaC31H34F6N2O8
Molecular Weight676.61 g/mol
Exact Mass676.22
IUPAC Nametert-butyl [5-[[[5-[5-cyano-2-(trifluoromethyl)phenoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxycarbonylamino]methyl]-2-(trifluoromethyl)phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1cc(CNC(=O)OC(C)(C)CCC(C)(C)OC(=O)Oc2cc(C#N)ccc2C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C31H34F6N2O8/c1-27(2,3)46-25(41)43-23-15-19(9-11-21(23)31(35,36)37)17-39-24(40)45-28(4,5)12-13-29(6,7)47-26(42)44-22-14-18(16-38)8-10-20(22)30(32,33)34/h8-11,14-15H,12-13,17H2,1-7H3,(H,39,40)
InChIKeyLXBBXSONRDTZFQ-UHFFFAOYSA-N
XLogP8.69
TPSA133.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.61
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze tert-butyl [5-[[[5-[5-cyano-2-(trifluoromethyl)phenoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxycarbonylamino]methyl]-2-(trifluoromethyl)phenyl] carbonate with MolForge

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Related Compounds

tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 68755510
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
tert-butyl N-[[4-[3-[4-cyano-2-(trifluoromethyl)phenoxy]-5-(cyclohexylcarbamoyl)phenoxy]phenyl]methyl]carbamate
CID 91225022
tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate
CID 86607705
tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
N-[[4-cyano-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 154645549
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603
3-(4-cyanophenoxy)-5-[2,6-difluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 66818640
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
tert-butyl N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]carbamate
CID 126507716

Frequently Asked Questions

What is the IUPAC name of tert-butyl [5-[[[5-[5-cyano-2-(trifluoromethyl)phenoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxycarbonylamino]methyl]-2-(trifluoromethyl)phenyl] carbonate?
The IUPAC name of tert-butyl [5-[[[5-[5-cyano-2-(trifluoromethyl)phenoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxycarbonylamino]methyl]-2-(trifluoromethyl)phenyl] carbonate (CID 143346388) is tert-butyl [5-[[[5-[5-cyano-2-(trifluoromethyl)phenoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxycarbonylamino]methyl]-2-(trifluoromethyl)phenyl] carbonate.
What is the SMILES notation for tert-butyl [5-[[[5-[5-cyano-2-(trifluoromethyl)phenoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxycarbonylamino]methyl]-2-(trifluoromethyl)phenyl] carbonate?
The canonical SMILES for tert-butyl [5-[[[5-[5-cyano-2-(trifluoromethyl)phenoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxycarbonylamino]methyl]-2-(trifluoromethyl)phenyl] carbonate is CC(C)(C)OC(=O)Oc1cc(CNC(=O)OC(C)(C)CCC(C)(C)OC(=O)Oc2cc(C#N)ccc2C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of tert-butyl [5-[[[5-[5-cyano-2-(trifluoromethyl)phenoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxycarbonylamino]methyl]-2-(trifluoromethyl)phenyl] carbonate?
The InChIKey is LXBBXSONRDTZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F6N2O8/c1-27(2,3)46-25(41)43-23-15-19(9-11-21(23)31(35,36)37)17-39-24(40)45-28(4,5)12-13-29(6,7)47-26(42)44-22-14-18(16-38)8-10-20(22)30(32,33)34/h8-11,14-15H,12-13,17H2,1-7H3,(H,39,40).
What are the key properties of tert-butyl [5-[[[5-[5-cyano-2-(trifluoromethyl)phenoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxycarbonylamino]methyl]-2-(trifluoromethyl)phenyl] carbonate?
tert-butyl [5-[[[5-[5-cyano-2-(trifluoromethyl)phenoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxycarbonylamino]methyl]-2-(trifluoromethyl)phenyl] carbonate has a molecular weight of 676.61 g/mol, XLogP of 8.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [5-[[[5-[5-cyano-2-(trifluoromethyl)phenoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxycarbonylamino]methyl]-2-(trifluoromethyl)phenyl] carbonate is sourced from PubChem (CID 143346388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).