methyl 2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)benzoate

C18H15F3O4 — CID 156769870

IUPACmethyl 2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1-c1cc(C(C)=O)ccc1OC
InChIInChI=1S/C18H15F3O4/c1-10(22)11-4-7-16(24-2)14(8-11)13-6-5-12(18(19,20)21)9-15(13)17(23)25-3/h4-9H,1-3H3
InChIKeyIHFREZDZFMTTJI-UHFFFAOYSA-N
MW352.31 g/mol
LogP4.37
Rot. Bonds4

About methyl 2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)benzoate

methyl 2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)benzoate (PubChem CID 156769870) has the molecular formula C18H15F3O4 and a molecular weight of 352.31 g/mol. Its IUPAC name is methyl 2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)benzoate
PubChem CID156769870
Molecular FormulaC18H15F3O4
Molecular Weight352.31 g/mol
Exact Mass352.09
IUPAC Namemethyl 2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1-c1cc(C(C)=O)ccc1OC
InChIInChI=1S/C18H15F3O4/c1-10(22)11-4-7-16(24-2)14(8-11)13-6-5-12(18(19,20)21)9-15(13)17(23)25-3/h4-9H,1-3H3
InChIKeyIHFREZDZFMTTJI-UHFFFAOYSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)benzoate (CID 156769870) is methyl 2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)ccc1-c1cc(C(C)=O)ccc1OC.
What is the InChIKey of methyl 2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)benzoate?
The InChIKey is IHFREZDZFMTTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O4/c1-10(22)11-4-7-16(24-2)14(8-11)13-6-5-12(18(19,20)21)9-15(13)17(23)25-3/h4-9H,1-3H3.
What are the key properties of methyl 2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)benzoate?
methyl 2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)benzoate has a molecular weight of 352.31 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-acetyl-2-methoxyphenyl)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 156769870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).