tert-butyl 2-oxo-5-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypent-4-ynoate

C18H18F3NO4 — CID 90829614

IUPACtert-butyl 2-oxo-5-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypent-4-ynoate
SMILESCC(=NOC#CCC(=O)C(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO4/c1-12(13-7-5-8-14(11-13)18(19,20)21)22-25-10-6-9-15(23)16(24)26-17(2,3)4/h5,7-8,11H,9H2,1-4H3
InChIKeyDGNSPGQHRNMHTP-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.71
Rot. Bonds4

About tert-butyl 2-oxo-5-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypent-4-ynoate

tert-butyl 2-oxo-5-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypent-4-ynoate (PubChem CID 90829614) has the molecular formula C18H18F3NO4 and a molecular weight of 369.34 g/mol. Its IUPAC name is tert-butyl 2-oxo-5-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypent-4-ynoate.

Molecular Properties

Compound Nametert-butyl 2-oxo-5-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypent-4-ynoate
PubChem CID90829614
Molecular FormulaC18H18F3NO4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Nametert-butyl 2-oxo-5-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypent-4-ynoate
SMILESCC(=NOC#CCC(=O)C(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO4/c1-12(13-7-5-8-14(11-13)18(19,20)21)22-25-10-6-9-15(23)16(24)26-17(2,3)4/h5,7-8,11H,9H2,1-4H3
InChIKeyDGNSPGQHRNMHTP-UHFFFAOYSA-N
XLogP3.71
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 85447593
2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
CID 78789073
(NE,R)-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethylidene]propane-2-sulfinamide
CID 138750553
[1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate
CID 54521993
2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile
CID 165365622
tert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate
CID 57366785
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467
2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile
CID 85447592
(1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate
CID 88682315
[2-[(E)-N-ethoxy-C-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxycarbonimidoyl]phenyl] acetate
CID 172973317
[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate
CID 142779229
methoxymethane;methyl 2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 142494403

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-5-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypent-4-ynoate?
The IUPAC name of tert-butyl 2-oxo-5-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypent-4-ynoate (CID 90829614) is tert-butyl 2-oxo-5-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypent-4-ynoate.
What is the SMILES notation for tert-butyl 2-oxo-5-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypent-4-ynoate?
The canonical SMILES for tert-butyl 2-oxo-5-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypent-4-ynoate is CC(=NOC#CCC(=O)C(=O)OC(C)(C)C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-oxo-5-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypent-4-ynoate?
The InChIKey is DGNSPGQHRNMHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4/c1-12(13-7-5-8-14(11-13)18(19,20)21)22-25-10-6-9-15(23)16(24)26-17(2,3)4/h5,7-8,11H,9H2,1-4H3.
What are the key properties of tert-butyl 2-oxo-5-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypent-4-ynoate?
tert-butyl 2-oxo-5-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypent-4-ynoate has a molecular weight of 369.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-5-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypent-4-ynoate is sourced from PubChem (CID 90829614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).