[6-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2,2-trifluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate

C60H65F9N2O13 — CID 159137567

IUPAC[6-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2,2-trifluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate
SMILESCCC(C)(C)C(=O)Nc1ccc2cc(OCC(=O)OCC(F)(F)F)ccc2c1.CCC(C)(C)C(=O)Nc1cccc2c(OCC(=O)OCC(F)(F)F)cccc12.CCC(C)(C)C(=O)Oc1ccc2cc(OCC(=O)OCC(F)(F)F)ccc2c1
InChIInChI=1S/2C20H22F3NO4.C20H21F3O5/c1-4-19(2,3)18(26)24-15-9-5-8-14-13(15)7-6-10-16(14)27-11-17(25)28-12-20(21,22)23;1-4-19(2,3)18(26)24-15-7-5-14-10-16(8-6-13(14)9-15)27-11-17(25)28-12-20(21,22)23;1-4-19(2,3)18(25)28-16-8-6-13-9-15(7-5-14(13)10-16)26-11-17(24)27-12-20(21,22)23/h2*5-10H,4,11-12H2,1-3H3,(H,24,26);5-10H,4,11-12H2,1-3H3
InChIKeyKHRNOFSTCUMMNR-UHFFFAOYSA-N
MW1193.16 g/mol
LogP14.06
Rot. Bonds21

About [6-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2,2-trifluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate

[6-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2,2-trifluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate (PubChem CID 159137567) has the molecular formula C60H65F9N2O13 and a molecular weight of 1193.16 g/mol. Its IUPAC name is [6-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2,2-trifluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate.

Molecular Properties

Compound Name[6-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2,2-trifluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate
PubChem CID159137567
Molecular FormulaC60H65F9N2O13
Molecular Weight1193.16 g/mol
Exact Mass1192.43
IUPAC Name[6-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2,2-trifluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate
SMILESCCC(C)(C)C(=O)Nc1ccc2cc(OCC(=O)OCC(F)(F)F)ccc2c1.CCC(C)(C)C(=O)Nc1cccc2c(OCC(=O)OCC(F)(F)F)cccc12.CCC(C)(C)C(=O)Oc1ccc2cc(OCC(=O)OCC(F)(F)F)ccc2c1
InChIInChI=1S/2C20H22F3NO4.C20H21F3O5/c1-4-19(2,3)18(26)24-15-9-5-8-14-13(15)7-6-10-16(14)27-11-17(25)28-12-20(21,22)23;1-4-19(2,3)18(26)24-15-7-5-14-10-16(8-6-13(14)9-15)27-11-17(25)28-12-20(21,22)23;1-4-19(2,3)18(25)28-16-8-6-13-9-15(7-5-14(13)10-16)26-11-17(24)27-12-20(21,22)23/h2*5-10H,4,11-12H2,1-3H3,(H,24,26);5-10H,4,11-12H2,1-3H3
InChIKeyKHRNOFSTCUMMNR-UHFFFAOYSA-N
XLogP14.06
TPSA191.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.16
LogP ≤ 514.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [6-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2,2-trifluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate with MolForge

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Related Compounds

[4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]-3,5-dimethylphenyl] 2,2-dimethylbutanoate;[6-[2-(2,2-difluoroethoxy)-2-oxoethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;bis([6-[2-(2,2-difluoroethoxy)-2-oxoethoxy]naphthalen-2-yl]methyl 2,2-dimethylbutanoate);[4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]-2,3,5,6-tetrafluorophenyl] 2,2-dimethylbutanoate;2,2-difluoroethyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate;2,2-difluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2-difluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate;[4-[2-(2,2-difluoropropoxy)-2-oxoethoxy]-3-methoxyphenyl] 2,2-dimethylbutanoate;methane
CID 160902847
2,2-difluoropropyl 2-[6-[(2,2-dimethylbutanoylamino)methyl]naphthalen-2-yl]oxyacetate
CID 71233047
2-[3-(2,2-dimethylbutanoylamino)phenoxy]acetic acid
CID 62678206
N-[3-(2-amino-2-hydroxyiminoethoxy)phenyl]-2,2-dimethylbutanamide
CID 76953556
2,2-dimethyl-N-naphthalen-1-ylbutanamide
CID 59672446
(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2-methylbutanoate;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 160736408
2-naphthalen-2-yloxy-N'-(2-naphthalen-1-yloxyacetyl)acetohydrazide
CID 4228152
naphthalen-2-yl 2-(3-acetamidophenoxy)acetate
CID 18870014
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;2-(5-hydroxynaphthalen-1-yl)ethyl 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl)methyl 2,2-dimethylbutanoate;2-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-dimethylbutanoate
CID 165005117
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 8912726
[4-[2-(2,2-difluoroethoxy)-2-oxoethoxy]phenyl] 2,2-dimethylbutanoate
CID 129223020
2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 669889

Frequently Asked Questions

What is the IUPAC name of [6-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2,2-trifluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate?
The IUPAC name of [6-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2,2-trifluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate (CID 159137567) is [6-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2,2-trifluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate.
What is the SMILES notation for [6-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2,2-trifluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate?
The canonical SMILES for [6-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2,2-trifluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate is CCC(C)(C)C(=O)Nc1ccc2cc(OCC(=O)OCC(F)(F)F)ccc2c1.CCC(C)(C)C(=O)Nc1cccc2c(OCC(=O)OCC(F)(F)F)cccc12.CCC(C)(C)C(=O)Oc1ccc2cc(OCC(=O)OCC(F)(F)F)ccc2c1.
What is the InChIKey of [6-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2,2-trifluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate?
The InChIKey is KHRNOFSTCUMMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H22F3NO4.C20H21F3O5/c1-4-19(2,3)18(26)24-15-9-5-8-14-13(15)7-6-10-16(14)27-11-17(25)28-12-20(21,22)23;1-4-19(2,3)18(26)24-15-7-5-14-10-16(8-6-13(14)9-15)27-11-17(25)28-12-20(21,22)23;1-4-19(2,3)18(25)28-16-8-6-13-9-15(7-5-14(13)10-16)26-11-17(24)27-12-20(21,22)23/h2*5-10H,4,11-12H2,1-3H3,(H,24,26);5-10H,4,11-12H2,1-3H3.
What are the key properties of [6-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2,2-trifluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate?
[6-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2,2-trifluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate has a molecular weight of 1193.16 g/mol, XLogP of 14.06, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]naphthalen-2-yl] 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2-[5-(2,2-dimethylbutanoylamino)naphthalen-1-yl]oxyacetate;2,2,2-trifluoroethyl 2-[6-(2,2-dimethylbutanoylamino)naphthalen-2-yl]oxyacetate is sourced from PubChem (CID 159137567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).