tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylhex-5-enyl]carbamate

C26H29F6NO3 — CID 19379320

IUPACtert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylhex-5-enyl]carbamate
SMILESC=CCCC(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C26H29F6NO3/c1-5-6-12-21(22(18-10-8-7-9-11-18)33-23(34)36-24(2,3)4)35-16-17-13-19(25(27,28)29)15-20(14-17)26(30,31)32/h5,7-11,13-15,21-22H,1,6,12,16H2,2-4H3,(H,33,34)
InChIKeyBFMIFZPJTKGXFD-UHFFFAOYSA-N
MW517.51 g/mol
LogP7.84
Rot. Bonds9

About tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylhex-5-enyl]carbamate

tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylhex-5-enyl]carbamate (PubChem CID 19379320) has the molecular formula C26H29F6NO3 and a molecular weight of 517.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylhex-5-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylhex-5-enyl]carbamate
PubChem CID19379320
Molecular FormulaC26H29F6NO3
Molecular Weight517.51 g/mol
Exact Mass517.21
IUPAC Nametert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylhex-5-enyl]carbamate
SMILESC=CCCC(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C26H29F6NO3/c1-5-6-12-21(22(18-10-8-7-9-11-18)33-23(34)36-24(2,3)4)35-16-17-13-19(25(27,28)29)15-20(14-17)26(30,31)32/h5,7-11,13-15,21-22H,1,6,12,16H2,2-4H3,(H,33,34)
InChIKeyBFMIFZPJTKGXFD-UHFFFAOYSA-N
XLogP7.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylhex-5-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylhex-5-enyl]carbamate (CID 19379320) is tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylhex-5-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylhex-5-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylhex-5-enyl]carbamate is C=CCCC(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylhex-5-enyl]carbamate?
The InChIKey is BFMIFZPJTKGXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6NO3/c1-5-6-12-21(22(18-10-8-7-9-11-18)33-23(34)36-24(2,3)4)35-16-17-13-19(25(27,28)29)15-20(14-17)26(30,31)32/h5,7-11,13-15,21-22H,1,6,12,16H2,2-4H3,(H,33,34).
What are the key properties of tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylhex-5-enyl]carbamate?
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylhex-5-enyl]carbamate has a molecular weight of 517.51 g/mol, XLogP of 7.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylhex-5-enyl]carbamate is sourced from PubChem (CID 19379320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).