ethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate

C25H23F3O5 — CID 70194205

IUPACethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)cc(-c2ccc(OC)cc2)c1OCCO
InChIInChI=1S/C25H23F3O5/c1-3-32-24(30)22-15-18(17-5-4-6-19(13-17)25(26,27)28)14-21(23(22)33-12-11-29)16-7-9-20(31-2)10-8-16/h4-10,13-15,29H,3,11-12H2,1-2H3
InChIKeyDWXNQWVRIWQGIR-UHFFFAOYSA-N
MW460.45 g/mol
LogP5.60
Rot. Bonds8

About ethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate

ethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate (PubChem CID 70194205) has the molecular formula C25H23F3O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is ethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate
PubChem CID70194205
Molecular FormulaC25H23F3O5
Molecular Weight460.45 g/mol
Exact Mass460.15
IUPAC Nameethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)cc(-c2ccc(OC)cc2)c1OCCO
InChIInChI=1S/C25H23F3O5/c1-3-32-24(30)22-15-18(17-5-4-6-19(13-17)25(26,27)28)14-21(23(22)33-12-11-29)16-7-9-20(31-2)10-8-16/h4-10,13-15,29H,3,11-12H2,1-2H3
InChIKeyDWXNQWVRIWQGIR-UHFFFAOYSA-N
XLogP5.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of ethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate (CID 70194205) is ethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for ethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for ethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate is CCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)cc(-c2ccc(OC)cc2)c1OCCO.
What is the InChIKey of ethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate?
The InChIKey is DWXNQWVRIWQGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O5/c1-3-32-24(30)22-15-18(17-5-4-6-19(13-17)25(26,27)28)14-21(23(22)33-12-11-29)16-7-9-20(31-2)10-8-16/h4-10,13-15,29H,3,11-12H2,1-2H3.
What are the key properties of ethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate?
ethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate has a molecular weight of 460.45 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 70194205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).