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

C25H23F2NO4 — CID 59029214

IUPACtert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-hydroxyphenyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1F)c1cccc(-c2ccc(O)cc2)c1
InChIInChI=1S/C25H23F2NO4/c1-25(2,3)32-22(30)15-28(24(31)23-20(26)8-5-9-21(23)27)18-7-4-6-17(14-18)16-10-12-19(29)13-11-16/h4-14,29H,15H2,1-3H3
InChIKeyXSSFZPDCPVIPCP-UHFFFAOYSA-N
MW439.46 g/mol
LogP5.33
Rot. Bonds5

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

tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-hydroxyphenyl)anilino]acetate (PubChem CID 59029214) has the molecular formula C25H23F2NO4 and a molecular weight of 439.46 g/mol. Its IUPAC name is tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-hydroxyphenyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-hydroxyphenyl)anilino]acetate
PubChem CID59029214
Molecular FormulaC25H23F2NO4
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Nametert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-hydroxyphenyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1F)c1cccc(-c2ccc(O)cc2)c1
InChIInChI=1S/C25H23F2NO4/c1-25(2,3)32-22(30)15-28(24(31)23-20(26)8-5-9-21(23)27)18-7-4-6-17(14-18)16-10-12-19(29)13-11-16/h4-14,29H,15H2,1-3H3
InChIKeyXSSFZPDCPVIPCP-UHFFFAOYSA-N
XLogP5.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-hydroxyphenyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-hydroxyphenyl)anilino]acetate (CID 59029214) is tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-hydroxyphenyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-hydroxyphenyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-hydroxyphenyl)anilino]acetate is CC(C)(C)OC(=O)CN(C(=O)c1c(F)cccc1F)c1cccc(-c2ccc(O)cc2)c1.
What is the InChIKey of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-hydroxyphenyl)anilino]acetate?
The InChIKey is XSSFZPDCPVIPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO4/c1-25(2,3)32-22(30)15-28(24(31)23-20(26)8-5-9-21(23)27)18-7-4-6-17(14-18)16-10-12-19(29)13-11-16/h4-14,29H,15H2,1-3H3.
What are the key properties of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-hydroxyphenyl)anilino]acetate?
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-hydroxyphenyl)anilino]acetate has a molecular weight of 439.46 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-hydroxyphenyl)anilino]acetate is sourced from PubChem (CID 59029214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).