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

C27H23F2NO3 — CID 59593379

IUPACtert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate
SMILESC#Cc1cccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c1
InChIInChI=1S/C27H23F2NO3/c1-5-18-9-6-10-19(15-18)20-11-7-12-21(16-20)30(17-24(31)33-27(2,3)4)26(32)25-22(28)13-8-14-23(25)29/h1,6-16H,17H2,2-4H3
InChIKeyLEFAPJHHASFFCE-UHFFFAOYSA-N
MW447.48 g/mol
LogP5.60
Rot. Bonds5

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

tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate (PubChem CID 59593379) has the molecular formula C27H23F2NO3 and a molecular weight of 447.48 g/mol. Its IUPAC name is tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate
PubChem CID59593379
Molecular FormulaC27H23F2NO3
Molecular Weight447.48 g/mol
Exact Mass447.16
IUPAC Nametert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate
SMILESC#Cc1cccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c1
InChIInChI=1S/C27H23F2NO3/c1-5-18-9-6-10-19(15-18)20-11-7-12-21(16-20)30(17-24(31)33-27(2,3)4)26(32)25-22(28)13-8-14-23(25)29/h1,6-16H,17H2,2-4H3
InChIKeyLEFAPJHHASFFCE-UHFFFAOYSA-N
XLogP5.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2,6-difluorophenyl)-N-(2,6-dimethylphenyl)carbonylamino]propanoate
CID 5215629
Ethyl [(4-fluorobenzoyl)phenylamino]acetate
CID 12084697
ethyl 2-(N-[2-[3-(trifluoromethyl)phenyl]acetyl]anilino)acetate
CID 14856880
ethyl 2-[3-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenyl]acetyl]anilino]acetate
CID 14856887
ethyl 2-(2-fluoro-N-[2-[3-(trifluoromethyl)phenyl]acetyl]anilino)acetate
CID 14856888
ethyl 2-(4-fluoro-N-[2-[3-(trifluoromethyl)phenyl]acetyl]anilino)acetate
CID 14856889
ethyl 2-(2,4-difluoro-N-[2-[3-(trifluoromethyl)phenyl]acetyl]anilino)acetate
CID 14856891
ethyl 2-(2,4-difluoro-N-(2-phenylacetyl)anilino)acetate
CID 14856952
ethyl 2-(3-fluoro-N-[2-(3-fluorophenyl)acetyl]anilino)acetate
CID 19777326
ethyl 2-(3-methyl-N-[2-[3-(trifluoromethyl)phenyl]acetyl]anilino)acetate
CID 19777339
ethyl 2-(N-[2-(3-fluorophenyl)acetyl]-3-methylanilino)acetate
CID 19777342
ethyl 2-(N-[2-(2,4-difluorophenyl)acetyl]-4-fluoroanilino)acetate
CID 19777343

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate (CID 59593379) is tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate is C#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-ethynylphenyl)anilino]acetate?
The InChIKey is LEFAPJHHASFFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO3/c1-5-18-9-6-10-19(15-18)20-11-7-12-21(16-20)30(17-24(31)33-27(2,3)4)26(32)25-22(28)13-8-14-23(25)29/h1,6-16H,17H2,2-4H3.
What are the key properties of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate?
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate has a molecular weight of 447.48 g/mol, XLogP of 5.60, 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-ethynylphenyl)anilino]acetate is sourced from PubChem (CID 59593379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).