methyl 2-[7-[2-chloro-6-methoxy-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetate

C21H16ClF3O5 — CID 14996347

IUPACmethyl 2-[7-[2-chloro-6-methoxy-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetate
SMILESCOC(=O)COc1ccc2ccc(Oc3c(Cl)cc(C(F)(F)F)cc3OC)cc2c1
InChIInChI=1S/C21H16ClF3O5/c1-27-18-10-14(21(23,24)25)9-17(22)20(18)30-16-6-4-12-3-5-15(7-13(12)8-16)29-11-19(26)28-2/h3-10H,11H2,1-2H3
InChIKeyAULAQRZAOONCEG-UHFFFAOYSA-N
MW440.80 g/mol
LogP5.86
Rot. Bonds6

About methyl 2-[7-[2-chloro-6-methoxy-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetate

methyl 2-[7-[2-chloro-6-methoxy-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetate (PubChem CID 14996347) has the molecular formula C21H16ClF3O5 and a molecular weight of 440.80 g/mol. Its IUPAC name is methyl 2-[7-[2-chloro-6-methoxy-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[7-[2-chloro-6-methoxy-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetate
PubChem CID14996347
Molecular FormulaC21H16ClF3O5
Molecular Weight440.80 g/mol
Exact Mass440.06
IUPAC Namemethyl 2-[7-[2-chloro-6-methoxy-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetate
SMILESCOC(=O)COc1ccc2ccc(Oc3c(Cl)cc(C(F)(F)F)cc3OC)cc2c1
InChIInChI=1S/C21H16ClF3O5/c1-27-18-10-14(21(23,24)25)9-17(22)20(18)30-16-6-4-12-3-5-15(7-13(12)8-16)29-11-19(26)28-2/h3-10H,11H2,1-2H3
InChIKeyAULAQRZAOONCEG-UHFFFAOYSA-N
XLogP5.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.80
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(7-methoxynaphthalen-2-yl)oxyacetate
CID 156858982
methyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate
CID 15051899
(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 13092253
methyl 2-[4-chloro-3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 5312098
ethyl 2-[1-[7-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyprop-1-en-2-ylamino]oxyacetate
CID 57163334
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
methyl 2-(3-chloro-4-fluorophenoxy)acetate
CID 43235932
methyl 2-(3-chloro-4-sulfanylphenoxy)acetate
CID 57256589
3-[7-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride
CID 19995319
3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 170440976
methyl 2-(4-bromo-3-chlorophenoxy)acetate
CID 171692268
methyl 2-(3-amino-4-chlorophenoxy)acetate
CID 66717604

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[2-chloro-6-methoxy-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetate?
The IUPAC name of methyl 2-[7-[2-chloro-6-methoxy-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetate (CID 14996347) is methyl 2-[7-[2-chloro-6-methoxy-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetate.
What is the SMILES notation for methyl 2-[7-[2-chloro-6-methoxy-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetate?
The canonical SMILES for methyl 2-[7-[2-chloro-6-methoxy-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetate is COC(=O)COc1ccc2ccc(Oc3c(Cl)cc(C(F)(F)F)cc3OC)cc2c1.
What is the InChIKey of methyl 2-[7-[2-chloro-6-methoxy-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetate?
The InChIKey is AULAQRZAOONCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3O5/c1-27-18-10-14(21(23,24)25)9-17(22)20(18)30-16-6-4-12-3-5-15(7-13(12)8-16)29-11-19(26)28-2/h3-10H,11H2,1-2H3.
What are the key properties of methyl 2-[7-[2-chloro-6-methoxy-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetate?
methyl 2-[7-[2-chloro-6-methoxy-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetate has a molecular weight of 440.80 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[2-chloro-6-methoxy-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxyacetate is sourced from PubChem (CID 14996347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).