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

C26H25F2NO3 — CID 59593408

IUPACtert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate
SMILESCc1cccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c1
InChIInChI=1S/C26H25F2NO3/c1-17-8-5-9-18(14-17)19-10-6-11-20(15-19)29(16-23(30)32-26(2,3)4)25(31)24-21(27)12-7-13-22(24)28/h5-15H,16H2,1-4H3
InChIKeyKQAOTHTYSUBVKZ-UHFFFAOYSA-N
MW437.49 g/mol
LogP5.93
Rot. Bonds5

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

tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate (PubChem CID 59593408) has the molecular formula C26H25F2NO3 and a molecular weight of 437.49 g/mol. Its IUPAC name is tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate
PubChem CID59593408
Molecular FormulaC26H25F2NO3
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Nametert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate
SMILESCc1cccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c1
InChIInChI=1S/C26H25F2NO3/c1-17-8-5-9-18(14-17)19-10-6-11-20(15-19)29(16-23(30)32-26(2,3)4)25(31)24-21(27)12-7-13-22(24)28/h5-15H,16H2,1-4H3
InChIKeyKQAOTHTYSUBVKZ-UHFFFAOYSA-N
XLogP5.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate
CID 59029180
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate
CID 59029413
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate
CID 59593379
tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate
CID 59593400
tert-butyl 2-(3-acetyl-N-(2,6-difluorobenzoyl)anilino)acetate
CID 59029264
tert-butyl 2-[3-(4-butylphenyl)-N-(2,6-difluorobenzoyl)anilino]acetate
CID 59029392
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(1,3-oxazol-5-yl)anilino]acetate
CID 59029303
tert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
CID 59029205
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate
CID 59029315
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate
CID 59029243
tert-butyl 2-[N-(2-ethyl-6-fluorobenzoyl)-3-(2-methylphenyl)anilino]acetate
CID 143091087
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-[(3-methoxyphenyl)methoxy]anilino]acetate
CID 59029218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate (CID 59593408) is tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate is Cc1cccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c1.
What is the InChIKey of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate?
The InChIKey is KQAOTHTYSUBVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO3/c1-17-8-5-9-18(14-17)19-10-6-11-20(15-19)29(16-23(30)32-26(2,3)4)25(31)24-21(27)12-7-13-22(24)28/h5-15H,16H2,1-4H3.
What are the key properties of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate?
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate has a molecular weight of 437.49 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate is sourced from PubChem (CID 59593408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).