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

C20H14ClF3O5 — CID 146460069

IUPACmethyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoate
SMILESCOC(=O)CCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C20H14ClF3O5/c1-27-18(26)7-8-28-16-9-11(20(22,23)24)5-6-13(16)17-10-15(25)12-3-2-4-14(21)19(12)29-17/h2-6,9-10H,7-8H2,1H3
InChIKeyMDYWBYUFQZIRRV-UHFFFAOYSA-N
MW426.77 g/mol
LogP5.07
Rot. Bonds5

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

methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoate (PubChem CID 146460069) has the molecular formula C20H14ClF3O5 and a molecular weight of 426.77 g/mol. Its IUPAC name is methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoate
PubChem CID146460069
Molecular FormulaC20H14ClF3O5
Molecular Weight426.77 g/mol
Exact Mass426.05
IUPAC Namemethyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoate
SMILESCOC(=O)CCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C20H14ClF3O5/c1-27-18(26)7-8-28-16-9-11(20(22,23)24)5-6-13(16)17-10-15(25)12-3-2-4-14(21)19(12)29-17/h2-6,9-10H,7-8H2,1H3
InChIKeyMDYWBYUFQZIRRV-UHFFFAOYSA-N
XLogP5.07
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.77
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]propanoate?
The IUPAC name of methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoate (CID 146460069) is methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoate.
What is the SMILES notation for methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoate?
The canonical SMILES for methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoate is COC(=O)CCOc1cc(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]propanoate?
The InChIKey is MDYWBYUFQZIRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3O5/c1-27-18(26)7-8-28-16-9-11(20(22,23)24)5-6-13(16)17-10-15(25)12-3-2-4-14(21)19(12)29-17/h2-6,9-10H,7-8H2,1H3.
What are the key properties of methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoate?
methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoate has a molecular weight of 426.77 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoate is sourced from PubChem (CID 146460069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).