tert-butyl 2-(3-phenoxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate

C25H22F3NO4 — CID 59029183

IUPACtert-butyl 2-(3-phenoxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cc(F)cc1F)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H22F3NO4/c1-25(2,3)33-22(30)15-29(24(31)23-20(27)12-16(26)13-21(23)28)17-8-7-11-19(14-17)32-18-9-5-4-6-10-18/h4-14H,15H2,1-3H3
InChIKeyPODLSVMKBQDNAA-UHFFFAOYSA-N
MW457.45 g/mol
LogP5.88
Rot. Bonds6

About tert-butyl 2-(3-phenoxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate

tert-butyl 2-(3-phenoxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate (PubChem CID 59029183) has the molecular formula C25H22F3NO4 and a molecular weight of 457.45 g/mol. Its IUPAC name is tert-butyl 2-(3-phenoxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-phenoxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate
PubChem CID59029183
Molecular FormulaC25H22F3NO4
Molecular Weight457.45 g/mol
Exact Mass457.15
IUPAC Nametert-butyl 2-(3-phenoxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cc(F)cc1F)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H22F3NO4/c1-25(2,3)33-22(30)15-29(24(31)23-20(27)12-16(26)13-21(23)28)17-8-7-11-19(14-17)32-18-9-5-4-6-10-18/h4-14H,15H2,1-3H3
InChIKeyPODLSVMKBQDNAA-UHFFFAOYSA-N
XLogP5.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-phenoxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate?
The IUPAC name of tert-butyl 2-(3-phenoxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate (CID 59029183) is tert-butyl 2-(3-phenoxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate.
What is the SMILES notation for tert-butyl 2-(3-phenoxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate?
The canonical SMILES for tert-butyl 2-(3-phenoxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate is CC(C)(C)OC(=O)CN(C(=O)c1c(F)cc(F)cc1F)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of tert-butyl 2-(3-phenoxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate?
The InChIKey is PODLSVMKBQDNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO4/c1-25(2,3)33-22(30)15-29(24(31)23-20(27)12-16(26)13-21(23)28)17-8-7-11-19(14-17)32-18-9-5-4-6-10-18/h4-14H,15H2,1-3H3.
What are the key properties of tert-butyl 2-(3-phenoxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate?
tert-butyl 2-(3-phenoxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate has a molecular weight of 457.45 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-phenoxy-N-(2,4,6-trifluorobenzoyl)anilino)acetate is sourced from PubChem (CID 59029183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).