methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate

C20H14ClF3O6 — CID 146460337

IUPACmethyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate
SMILESCOC(=O)C(O)COc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C20H14ClF3O6/c1-28-19(27)15(26)9-29-16-7-10(20(22,23)24)5-6-12(16)17-8-14(25)11-3-2-4-13(21)18(11)30-17/h2-8,15,26H,9H2,1H3
InChIKeyGZUUUPXIJPPWCS-UHFFFAOYSA-N
MW442.77 g/mol
LogP4.04
Rot. Bonds5

About methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate

methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate (PubChem CID 146460337) has the molecular formula C20H14ClF3O6 and a molecular weight of 442.77 g/mol. Its IUPAC name is methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate
PubChem CID146460337
Molecular FormulaC20H14ClF3O6
Molecular Weight442.77 g/mol
Exact Mass442.04
IUPAC Namemethyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate
SMILESCOC(=O)C(O)COc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C20H14ClF3O6/c1-28-19(27)15(26)9-29-16-7-10(20(22,23)24)5-6-12(16)17-8-14(25)11-3-2-4-13(21)18(11)30-17/h2-8,15,26H,9H2,1H3
InChIKeyGZUUUPXIJPPWCS-UHFFFAOYSA-N
XLogP4.04
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.77
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate (CID 146460337) is methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate is COC(=O)C(O)COc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate?
The InChIKey is GZUUUPXIJPPWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3O6/c1-28-19(27)15(26)9-29-16-7-10(20(22,23)24)5-6-12(16)17-8-14(25)11-3-2-4-13(21)18(11)30-17/h2-8,15,26H,9H2,1H3.
What are the key properties of methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate?
methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate has a molecular weight of 442.77 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate is sourced from PubChem (CID 146460337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).