methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate

C18H15F3O5 — CID 20669370

IUPACmethyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/C18H15F3O5/c1-10-11(2)15(9-8-14(10)17(23)24-3)25-16(22)12-4-6-13(7-5-12)26-18(19,20)21/h4-9H,1-3H3
InChIKeyLQSHRRTXPVXRLB-UHFFFAOYSA-N
MW368.31 g/mol
LogP4.21
Rot. Bonds4

About methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate

methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate (PubChem CID 20669370) has the molecular formula C18H15F3O5 and a molecular weight of 368.31 g/mol. Its IUPAC name is methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate
PubChem CID20669370
Molecular FormulaC18H15F3O5
Molecular Weight368.31 g/mol
Exact Mass368.09
IUPAC Namemethyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/C18H15F3O5/c1-10-11(2)15(9-8-14(10)17(23)24-3)25-16(22)12-4-6-13(7-5-12)26-18(19,20)21/h4-9H,1-3H3
InChIKeyLQSHRRTXPVXRLB-UHFFFAOYSA-N
XLogP4.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate?
The IUPAC name of methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate (CID 20669370) is methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate.
What is the SMILES notation for methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate?
The canonical SMILES for methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate is COC(=O)c1ccc(OC(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1C.
What is the InChIKey of methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate?
The InChIKey is LQSHRRTXPVXRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O5/c1-10-11(2)15(9-8-14(10)17(23)24-3)25-16(22)12-4-6-13(7-5-12)26-18(19,20)21/h4-9H,1-3H3.
What are the key properties of methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate?
methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate has a molecular weight of 368.31 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-4-[4-(trifluoromethoxy)benzoyl]oxybenzoate is sourced from PubChem (CID 20669370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).