methyl 2-[4-[[4-(1,3-dioxol-2-yl)-2-methoxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]acetate

C21H19F3O6 — CID 163216609

IUPACmethyl 2-[4-[[4-(1,3-dioxol-2-yl)-2-methoxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(COc2ccc(C3OC=CO3)cc2OC)c(C(F)(F)F)c1
InChIInChI=1S/C21H19F3O6/c1-26-18-11-14(20-28-7-8-29-20)5-6-17(18)30-12-15-4-3-13(10-19(25)27-2)9-16(15)21(22,23)24/h3-9,11,20H,10,12H2,1-2H3
InChIKeyLPKIVBFIPOKUDS-UHFFFAOYSA-N
MW424.37 g/mol
LogP4.53
Rot. Bonds7

About methyl 2-[4-[[4-(1,3-dioxol-2-yl)-2-methoxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]acetate

methyl 2-[4-[[4-(1,3-dioxol-2-yl)-2-methoxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]acetate (PubChem CID 163216609) has the molecular formula C21H19F3O6 and a molecular weight of 424.37 g/mol. Its IUPAC name is methyl 2-[4-[[4-(1,3-dioxol-2-yl)-2-methoxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-(1,3-dioxol-2-yl)-2-methoxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]acetate
PubChem CID163216609
Molecular FormulaC21H19F3O6
Molecular Weight424.37 g/mol
Exact Mass424.11
IUPAC Namemethyl 2-[4-[[4-(1,3-dioxol-2-yl)-2-methoxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(COc2ccc(C3OC=CO3)cc2OC)c(C(F)(F)F)c1
InChIInChI=1S/C21H19F3O6/c1-26-18-11-14(20-28-7-8-29-20)5-6-17(18)30-12-15-4-3-13(10-19(25)27-2)9-16(15)21(22,23)24/h3-9,11,20H,10,12H2,1-2H3
InChIKeyLPKIVBFIPOKUDS-UHFFFAOYSA-N
XLogP4.53
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-(1,3-dioxol-2-yl)-2-methoxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-[[4-(1,3-dioxol-2-yl)-2-methoxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]acetate (CID 163216609) is methyl 2-[4-[[4-(1,3-dioxol-2-yl)-2-methoxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[4-(1,3-dioxol-2-yl)-2-methoxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[4-(1,3-dioxol-2-yl)-2-methoxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]acetate is COC(=O)Cc1ccc(COc2ccc(C3OC=CO3)cc2OC)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[4-[[4-(1,3-dioxol-2-yl)-2-methoxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]acetate?
The InChIKey is LPKIVBFIPOKUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O6/c1-26-18-11-14(20-28-7-8-29-20)5-6-17(18)30-12-15-4-3-13(10-19(25)27-2)9-16(15)21(22,23)24/h3-9,11,20H,10,12H2,1-2H3.
What are the key properties of methyl 2-[4-[[4-(1,3-dioxol-2-yl)-2-methoxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]acetate?
methyl 2-[4-[[4-(1,3-dioxol-2-yl)-2-methoxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]acetate has a molecular weight of 424.37 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-(1,3-dioxol-2-yl)-2-methoxyphenoxy]methyl]-3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 163216609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).