tert-butyl N-[2-[(E)-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]carbamate

C19H27F3N2O4 — CID 46780860

IUPACtert-butyl N-[2-[(E)-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCO/N=C(\CCCCO)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H27F3N2O4/c1-18(2,3)28-17(26)23-11-13-27-24-16(6-4-5-12-25)14-7-9-15(10-8-14)19(20,21)22/h7-10,25H,4-6,11-13H2,1-3H3,(H,23,26)/b24-16+
InChIKeyGZQGJPRJLRYOTB-LFVJCYFKSA-N
MW404.43 g/mol
LogP4.11
Rot. Bonds9

About tert-butyl N-[2-[(E)-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]carbamate

tert-butyl N-[2-[(E)-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]carbamate (PubChem CID 46780860) has the molecular formula C19H27F3N2O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is tert-butyl N-[2-[(E)-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(E)-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]carbamate
PubChem CID46780860
Molecular FormulaC19H27F3N2O4
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC Nametert-butyl N-[2-[(E)-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCO/N=C(\CCCCO)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H27F3N2O4/c1-18(2,3)28-17(26)23-11-13-27-24-16(6-4-5-12-25)14-7-9-15(10-8-14)19(20,21)22/h7-10,25H,4-6,11-13H2,1-3H3,(H,23,26)/b24-16+
InChIKeyGZQGJPRJLRYOTB-LFVJCYFKSA-N
XLogP4.11
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]benzamide
CID 169092863
[1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 146469577
(5Z)-5-(2-aminoethoxyimino)-5-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 10313784
[1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid
CID 146469578
2-[(Z)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 131708504
tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886993
7-hydroxy-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 66784650
(Z)-but-2-enedioic acid;2-[(E)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 46781631
but-2-enedioic acid;2-[(E)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine
CID 172951143
tert-butyl N-(5-hydroxyimino-5-phenylpentyl)carbamate
CID 173385151
tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate
CID 11449558
tert-butyl N-[2-[2-(7-hydroxyheptanoylamino)ethoxy]ethyl]carbamate
CID 176648954

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(E)-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(E)-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]carbamate (CID 46780860) is tert-butyl N-[2-[(E)-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(E)-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(E)-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]carbamate is CC(C)(C)OC(=O)NCCO/N=C(\CCCCO)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[2-[(E)-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]carbamate?
The InChIKey is GZQGJPRJLRYOTB-LFVJCYFKSA-N. The full InChI is InChI=1S/C19H27F3N2O4/c1-18(2,3)28-17(26)23-11-13-27-24-16(6-4-5-12-25)14-7-9-15(10-8-14)19(20,21)22/h7-10,25H,4-6,11-13H2,1-3H3,(H,23,26)/b24-16+.
What are the key properties of tert-butyl N-[2-[(E)-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]carbamate?
tert-butyl N-[2-[(E)-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]carbamate has a molecular weight of 404.43 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(E)-[5-hydroxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethyl]carbamate is sourced from PubChem (CID 46780860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).