methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate

C18H14F6O3 — CID 173335814

IUPACmethyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1cccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H14F6O3/c1-26-16(25)8-11-3-2-4-15(7-11)27-10-12-5-13(17(19,20)21)9-14(6-12)18(22,23)24/h2-7,9H,8,10H2,1H3
InChIKeyVWICSDXUIQPFHX-UHFFFAOYSA-N
MW392.30 g/mol
LogP5.02
Rot. Bonds5

About methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate

methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate (PubChem CID 173335814) has the molecular formula C18H14F6O3 and a molecular weight of 392.30 g/mol. Its IUPAC name is methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate
PubChem CID173335814
Molecular FormulaC18H14F6O3
Molecular Weight392.30 g/mol
Exact Mass392.08
IUPAC Namemethyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1cccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H14F6O3/c1-26-16(25)8-11-3-2-4-15(7-11)27-10-12-5-13(17(19,20)21)9-14(6-12)18(22,23)24/h2-7,9H,8,10H2,1H3
InChIKeyVWICSDXUIQPFHX-UHFFFAOYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
2-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]acetamide
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CID 134821202
methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate
CID 135331023
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
methyl 2-[3-[3-(dimethylamino)propoxy]phenyl]acetate
CID 153300961
ethyl 2-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 11974616
CID 58539714
CID 58539714
[4-(trifluoromethyl)phenyl]methyl 3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
CID 122476800
methyl 3-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoate
CID 122475941
dimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate
CID 67076719
methyl 2-[3-(methoxymethyl)phenyl]acetate
CID 131730198

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate (CID 173335814) is methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate is COC(=O)Cc1cccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate?
The InChIKey is VWICSDXUIQPFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O3/c1-26-16(25)8-11-3-2-4-15(7-11)27-10-12-5-13(17(19,20)21)9-14(6-12)18(22,23)24/h2-7,9H,8,10H2,1H3.
What are the key properties of methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate?
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate has a molecular weight of 392.30 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 173335814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).