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

C28H29F2NO6 — CID 59029243

IUPACtert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate
SMILESCOc1ccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c(OC)c1OC
InChIInChI=1S/C28H29F2NO6/c1-28(2,3)37-23(32)16-31(27(33)24-20(29)11-8-12-21(24)30)18-10-7-9-17(15-18)19-13-14-22(34-4)26(36-6)25(19)35-5/h7-15H,16H2,1-6H3
InChIKeyILADQPNINCBCDF-UHFFFAOYSA-N
MW513.54 g/mol
LogP5.65
Rot. Bonds8

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

tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate (PubChem CID 59029243) has the molecular formula C28H29F2NO6 and a molecular weight of 513.54 g/mol. Its IUPAC name is tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate
PubChem CID59029243
Molecular FormulaC28H29F2NO6
Molecular Weight513.54 g/mol
Exact Mass513.20
IUPAC Nametert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate
SMILESCOc1ccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c(OC)c1OC
InChIInChI=1S/C28H29F2NO6/c1-28(2,3)37-23(32)16-31(27(33)24-20(29)11-8-12-21(24)30)18-10-7-9-17(15-18)19-13-14-22(34-4)26(36-6)25(19)35-5/h7-15H,16H2,1-6H3
InChIKeyILADQPNINCBCDF-UHFFFAOYSA-N
XLogP5.65
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-methylphenyl)anilino]acetate
CID 59593408
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3,4-difluorophenyl)anilino]acetate
CID 59029180
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate
CID 59593379
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-methylthiophen-2-yl)anilino]acetate
CID 59029413
tert-butyl 2-[3-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-(2,6-difluorobenzoyl)anilino]acetate
CID 59593400
tert-butyl 2-[N-(2-ethyl-6-fluorobenzoyl)-3-(2-methylphenyl)anilino]acetate
CID 143091087
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 (Z)-5-(2,6-difluorophenyl)-5-oxo-4-[[3-(2,3,4-trimethoxyphenyl)phenyl]methyl]pent-3-enoate
CID 143091172
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate (CID 59029243) is tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate is COc1ccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c(OC)c1OC.
What is the InChIKey of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate?
The InChIKey is ILADQPNINCBCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2NO6/c1-28(2,3)37-23(32)16-31(27(33)24-20(29)11-8-12-21(24)30)18-10-7-9-17(15-18)19-13-14-22(34-4)26(36-6)25(19)35-5/h7-15H,16H2,1-6H3.
What are the key properties of tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate?
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate has a molecular weight of 513.54 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate is sourced from PubChem (CID 59029243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).