tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate

C22H24F3NO4 — CID 91827511

IUPACtert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate
SMILESCC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H24F3NO4/c1-14(27)26(5)17-8-10-18(11-9-17)29-13-15-6-7-16(22(23,24)25)12-19(15)20(28)30-21(2,3)4/h6-12H,13H2,1-5H3
InChIKeyYZWZMPWHXSZLBQ-UHFFFAOYSA-N
MW423.43 g/mol
LogP5.22
Rot. Bonds5

About tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate

tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate (PubChem CID 91827511) has the molecular formula C22H24F3NO4 and a molecular weight of 423.43 g/mol. Its IUPAC name is tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate
PubChem CID91827511
Molecular FormulaC22H24F3NO4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Nametert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate
SMILESCC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H24F3NO4/c1-14(27)26(5)17-8-10-18(11-9-17)29-13-15-6-7-16(22(23,24)25)12-19(15)20(28)30-21(2,3)4/h6-12H,13H2,1-5H3
InChIKeyYZWZMPWHXSZLBQ-UHFFFAOYSA-N
XLogP5.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate (CID 91827511) is tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate is CC(=O)N(C)c1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate?
The InChIKey is YZWZMPWHXSZLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO4/c1-14(27)26(5)17-8-10-18(11-9-17)29-13-15-6-7-16(22(23,24)25)12-19(15)20(28)30-21(2,3)4/h6-12H,13H2,1-5H3.
What are the key properties of tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate?
tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate has a molecular weight of 423.43 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 91827511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).