tert-butyl N-[(E)-5-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-1-hydroxy-2-(hydroxymethyl)pent-4-en-2-yl]carbamate

C25H27F6NO5 — CID 22283486

IUPACtert-butyl N-[(E)-5-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-1-hydroxy-2-(hydroxymethyl)pent-4-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)(CO)C/C=C/c1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H27F6NO5/c1-22(2,3)37-21(35)32-23(14-33,15-34)10-4-5-16-6-8-19(9-7-16)36-20-12-17(24(26,27)28)11-18(13-20)25(29,30)31/h4-9,11-13,33-34H,10,14-15H2,1-3H3,(H,32,35)/b5-4+
InChIKeyGSFPVZHGIWMVES-SNAWJCMRSA-N
MW535.48 g/mol
LogP6.17
Rot. Bonds8

About tert-butyl N-[(E)-5-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-1-hydroxy-2-(hydroxymethyl)pent-4-en-2-yl]carbamate

tert-butyl N-[(E)-5-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-1-hydroxy-2-(hydroxymethyl)pent-4-en-2-yl]carbamate (PubChem CID 22283486) has the molecular formula C25H27F6NO5 and a molecular weight of 535.48 g/mol. Its IUPAC name is tert-butyl N-[(E)-5-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-1-hydroxy-2-(hydroxymethyl)pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-5-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-1-hydroxy-2-(hydroxymethyl)pent-4-en-2-yl]carbamate
PubChem CID22283486
Molecular FormulaC25H27F6NO5
Molecular Weight535.48 g/mol
Exact Mass535.18
IUPAC Nametert-butyl N-[(E)-5-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-1-hydroxy-2-(hydroxymethyl)pent-4-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)(CO)C/C=C/c1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H27F6NO5/c1-22(2,3)37-21(35)32-23(14-33,15-34)10-4-5-16-6-8-19(9-7-16)36-20-12-17(24(26,27)28)11-18(13-20)25(29,30)31/h4-9,11-13,33-34H,10,14-15H2,1-3H3,(H,32,35)/b5-4+
InChIKeyGSFPVZHGIWMVES-SNAWJCMRSA-N
XLogP6.17
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-5-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-1-hydroxy-2-(hydroxymethyl)pent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-5-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-1-hydroxy-2-(hydroxymethyl)pent-4-en-2-yl]carbamate (CID 22283486) is tert-butyl N-[(E)-5-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-1-hydroxy-2-(hydroxymethyl)pent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-5-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-1-hydroxy-2-(hydroxymethyl)pent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-5-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-1-hydroxy-2-(hydroxymethyl)pent-4-en-2-yl]carbamate is CC(C)(C)OC(=O)NC(CO)(CO)C/C=C/c1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of tert-butyl N-[(E)-5-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-1-hydroxy-2-(hydroxymethyl)pent-4-en-2-yl]carbamate?
The InChIKey is GSFPVZHGIWMVES-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H27F6NO5/c1-22(2,3)37-21(35)32-23(14-33,15-34)10-4-5-16-6-8-19(9-7-16)36-20-12-17(24(26,27)28)11-18(13-20)25(29,30)31/h4-9,11-13,33-34H,10,14-15H2,1-3H3,(H,32,35)/b5-4+.
What are the key properties of tert-butyl N-[(E)-5-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-1-hydroxy-2-(hydroxymethyl)pent-4-en-2-yl]carbamate?
tert-butyl N-[(E)-5-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-1-hydroxy-2-(hydroxymethyl)pent-4-en-2-yl]carbamate has a molecular weight of 535.48 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-5-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-1-hydroxy-2-(hydroxymethyl)pent-4-en-2-yl]carbamate is sourced from PubChem (CID 22283486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).