tert-butyl 2-[3-(4-hydroxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate

C25H22F3NO4 — CID 59029354

IUPACtert-butyl 2-[3-(4-hydroxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cc(F)cc1F)c1cccc(-c2ccc(O)cc2)c1
InChIInChI=1S/C25H22F3NO4/c1-25(2,3)33-22(31)14-29(24(32)23-20(27)12-17(26)13-21(23)28)18-6-4-5-16(11-18)15-7-9-19(30)10-8-15/h4-13,30H,14H2,1-3H3
InChIKeyASVFGDCXANZSKB-UHFFFAOYSA-N
MW457.45 g/mol
LogP5.47
Rot. Bonds5

About tert-butyl 2-[3-(4-hydroxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate

tert-butyl 2-[3-(4-hydroxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate (PubChem CID 59029354) has the molecular formula C25H22F3NO4 and a molecular weight of 457.45 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-hydroxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-hydroxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
PubChem CID59029354
Molecular FormulaC25H22F3NO4
Molecular Weight457.45 g/mol
Exact Mass457.15
IUPAC Nametert-butyl 2-[3-(4-hydroxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cc(F)cc1F)c1cccc(-c2ccc(O)cc2)c1
InChIInChI=1S/C25H22F3NO4/c1-25(2,3)33-22(31)14-29(24(32)23-20(27)12-17(26)13-21(23)28)18-6-4-5-16(11-18)15-7-9-19(30)10-8-15/h4-13,30H,14H2,1-3H3
InChIKeyASVFGDCXANZSKB-UHFFFAOYSA-N
XLogP5.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-hydroxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[3-(4-hydroxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate (CID 59029354) is tert-butyl 2-[3-(4-hydroxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[3-(4-hydroxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[3-(4-hydroxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate is CC(C)(C)OC(=O)CN(C(=O)c1c(F)cc(F)cc1F)c1cccc(-c2ccc(O)cc2)c1.
What is the InChIKey of tert-butyl 2-[3-(4-hydroxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate?
The InChIKey is ASVFGDCXANZSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO4/c1-25(2,3)33-22(31)14-29(24(32)23-20(27)12-17(26)13-21(23)28)18-6-4-5-16(11-18)15-7-9-19(30)10-8-15/h4-13,30H,14H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(4-hydroxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate?
tert-butyl 2-[3-(4-hydroxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate has a molecular weight of 457.45 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-hydroxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate is sourced from PubChem (CID 59029354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).