ethyl 2-[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenoxy]acetate

C18H20F3NO6 — CID 91467035

IUPACethyl 2-[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenoxy]acetate
SMILESCCOC(=O)COc1cc(C2=CC3(CCOC3)ON2)ccc1OCC(F)(F)F
InChIInChI=1S/C18H20F3NO6/c1-2-25-16(23)9-26-15-7-12(3-4-14(15)27-11-18(19,20)21)13-8-17(28-22-13)5-6-24-10-17/h3-4,7-8,22H,2,5-6,9-11H2,1H3
InChIKeyFEGLZYAZVUJOCZ-UHFFFAOYSA-N
MW403.35 g/mol
LogP2.60
Rot. Bonds7

About ethyl 2-[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenoxy]acetate

ethyl 2-[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenoxy]acetate (PubChem CID 91467035) has the molecular formula C18H20F3NO6 and a molecular weight of 403.35 g/mol. Its IUPAC name is ethyl 2-[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenoxy]acetate
PubChem CID91467035
Molecular FormulaC18H20F3NO6
Molecular Weight403.35 g/mol
Exact Mass403.12
IUPAC Nameethyl 2-[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenoxy]acetate
SMILESCCOC(=O)COc1cc(C2=CC3(CCOC3)ON2)ccc1OCC(F)(F)F
InChIInChI=1S/C18H20F3NO6/c1-2-25-16(23)9-26-15-7-12(3-4-14(15)27-11-18(19,20)21)13-8-17(28-22-13)5-6-24-10-17/h3-4,7-8,22H,2,5-6,9-11H2,1H3
InChIKeyFEGLZYAZVUJOCZ-UHFFFAOYSA-N
XLogP2.60
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenoxy]acetate with MolForge

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Related Compounds

[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenyl] butanoate
CID 90814873
3-(4-cycloheptyloxy-3-ethoxyphenyl)-1,7-dioxa-2-azaspiro[4.4]non-3-ene
CID 91156142
1-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenyl]cyclohexane-1-carboxylic acid
CID 91516155
1-[(2S)-2-[[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenoxy]methyl]pyrrolidin-1-yl]ethanone
CID 90970872
cyclopropyl-[4-[2-(difluoromethoxy)-5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)phenoxy]piperidin-1-yl]methanone
CID 91423051
ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
CID 154670957
ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate
CID 126198202
ethyl 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetate
CID 83409150
2-[4-(2-aminoacetyl)-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid
CID 23356773
ethyl 2-[5-amino-2-(oxan-4-yloxy)phenoxy]acetate
CID 59442324
3-amino-N-(3,4-diethoxyphenyl)oxolane-3-carboxamide
CID 64892076
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenoxy]acetate?
The IUPAC name of ethyl 2-[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenoxy]acetate (CID 91467035) is ethyl 2-[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenoxy]acetate?
The canonical SMILES for ethyl 2-[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenoxy]acetate is CCOC(=O)COc1cc(C2=CC3(CCOC3)ON2)ccc1OCC(F)(F)F.
What is the InChIKey of ethyl 2-[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenoxy]acetate?
The InChIKey is FEGLZYAZVUJOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO6/c1-2-25-16(23)9-26-15-7-12(3-4-14(15)27-11-18(19,20)21)13-8-17(28-22-13)5-6-24-10-17/h3-4,7-8,22H,2,5-6,9-11H2,1H3.
What are the key properties of ethyl 2-[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenoxy]acetate?
ethyl 2-[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenoxy]acetate has a molecular weight of 403.35 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenoxy]acetate is sourced from PubChem (CID 91467035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).