tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylhex-5-en-2-yl]carbamate

C32H33F6NO3 — CID 19420344

IUPACtert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylhex-5-en-2-yl]carbamate
SMILESC=CCC(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H33F6NO3/c1-5-12-26(41-20-21-17-24(31(33,34)35)19-25(18-21)32(36,37)38)28(39-29(40)42-30(2,3)4)27(22-13-8-6-9-14-22)23-15-10-7-11-16-23/h5-11,13-19,26-28H,1,12,20H2,2-4H3,(H,39,40)
InChIKeyVIQHEZNAKVVXLE-UHFFFAOYSA-N
MW593.61 g/mol
LogP8.91
Rot. Bonds10

About tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylhex-5-en-2-yl]carbamate

tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylhex-5-en-2-yl]carbamate (PubChem CID 19420344) has the molecular formula C32H33F6NO3 and a molecular weight of 593.61 g/mol. Its IUPAC name is tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylhex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylhex-5-en-2-yl]carbamate
PubChem CID19420344
Molecular FormulaC32H33F6NO3
Molecular Weight593.61 g/mol
Exact Mass593.24
IUPAC Nametert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylhex-5-en-2-yl]carbamate
SMILESC=CCC(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H33F6NO3/c1-5-12-26(41-20-21-17-24(31(33,34)35)19-25(18-21)32(36,37)38)28(39-29(40)42-30(2,3)4)27(22-13-8-6-9-14-22)23-15-10-7-11-16-23/h5-11,13-19,26-28H,1,12,20H2,2-4H3,(H,39,40)
InChIKeyVIQHEZNAKVVXLE-UHFFFAOYSA-N
XLogP8.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 58.91
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-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylhex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylhex-5-en-2-yl]carbamate (CID 19420344) is tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylhex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylhex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylhex-5-en-2-yl]carbamate is C=CCC(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylhex-5-en-2-yl]carbamate?
The InChIKey is VIQHEZNAKVVXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F6NO3/c1-5-12-26(41-20-21-17-24(31(33,34)35)19-25(18-21)32(36,37)38)28(39-29(40)42-30(2,3)4)27(22-13-8-6-9-14-22)23-15-10-7-11-16-23/h5-11,13-19,26-28H,1,12,20H2,2-4H3,(H,39,40).
What are the key properties of tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylhex-5-en-2-yl]carbamate?
tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylhex-5-en-2-yl]carbamate has a molecular weight of 593.61 g/mol, XLogP of 8.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylhex-5-en-2-yl]carbamate is sourced from PubChem (CID 19420344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).