methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate

C14H15F3O5 — CID 59845787

IUPACmethyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)CCCOc1cc(C(F)(F)F)ccc1C(=O)OC
InChIInChI=1S/C14H15F3O5/c1-20-12(18)4-3-7-22-11-8-9(14(15,16)17)5-6-10(11)13(19)21-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyGTVHQGFEHOLOHD-UHFFFAOYSA-N
MW320.26 g/mol
LogP2.82
Rot. Bonds6

About methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate

methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate (PubChem CID 59845787) has the molecular formula C14H15F3O5 and a molecular weight of 320.26 g/mol. Its IUPAC name is methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate
PubChem CID59845787
Molecular FormulaC14H15F3O5
Molecular Weight320.26 g/mol
Exact Mass320.09
IUPAC Namemethyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)CCCOc1cc(C(F)(F)F)ccc1C(=O)OC
InChIInChI=1S/C14H15F3O5/c1-20-12(18)4-3-7-22-11-8-9(14(15,16)17)5-6-10(11)13(19)21-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyGTVHQGFEHOLOHD-UHFFFAOYSA-N
XLogP2.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate
CID 82007655
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane
CID 162161621
methyl 4-[2,4-bis(trifluoromethyl)phenyl]-4-oxobutanoate
CID 146008638
butyl 2-butoxy-4-(trifluoromethyl)benzoate;2-hydroxy-4-(trifluoromethyl)benzoic acid
CID 158273826
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007
methyl 2-ethoxy-4-(2-methoxypropan-2-yl)benzoate
CID 67071349
methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 146008143
methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate
CID 142297622
methyl 4-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-oxobutanoate
CID 82550609
methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate
CID 55145548

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate (CID 59845787) is methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate is COC(=O)CCCOc1cc(C(F)(F)F)ccc1C(=O)OC.
What is the InChIKey of methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate?
The InChIKey is GTVHQGFEHOLOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O5/c1-20-12(18)4-3-7-22-11-8-9(14(15,16)17)5-6-10(11)13(19)21-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate?
methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate has a molecular weight of 320.26 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 59845787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).