tert-butyl 2-[N-(2-ethyl-6-fluorobenzoyl)-3-(2-methylphenyl)anilino]acetate

C28H30FNO3 — CID 143091087

IUPACtert-butyl 2-[N-(2-ethyl-6-fluorobenzoyl)-3-(2-methylphenyl)anilino]acetate
SMILESCCc1cccc(F)c1C(=O)N(CC(=O)OC(C)(C)C)c1cccc(-c2ccccc2C)c1
InChIInChI=1S/C28H30FNO3/c1-6-20-12-10-16-24(29)26(20)27(32)30(18-25(31)33-28(3,4)5)22-14-9-13-21(17-22)23-15-8-7-11-19(23)2/h7-17H,6,18H2,1-5H3
InChIKeyIRBFKDHHNWUSTR-UHFFFAOYSA-N
MW447.55 g/mol
LogP6.35
Rot. Bonds6

About tert-butyl 2-[N-(2-ethyl-6-fluorobenzoyl)-3-(2-methylphenyl)anilino]acetate

tert-butyl 2-[N-(2-ethyl-6-fluorobenzoyl)-3-(2-methylphenyl)anilino]acetate (PubChem CID 143091087) has the molecular formula C28H30FNO3 and a molecular weight of 447.55 g/mol. Its IUPAC name is tert-butyl 2-[N-(2-ethyl-6-fluorobenzoyl)-3-(2-methylphenyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[N-(2-ethyl-6-fluorobenzoyl)-3-(2-methylphenyl)anilino]acetate
PubChem CID143091087
Molecular FormulaC28H30FNO3
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC Nametert-butyl 2-[N-(2-ethyl-6-fluorobenzoyl)-3-(2-methylphenyl)anilino]acetate
SMILESCCc1cccc(F)c1C(=O)N(CC(=O)OC(C)(C)C)c1cccc(-c2ccccc2C)c1
InChIInChI=1S/C28H30FNO3/c1-6-20-12-10-16-24(29)26(20)27(32)30(18-25(31)33-28(3,4)5)22-14-9-13-21(17-22)23-15-8-7-11-19(23)2/h7-17H,6,18H2,1-5H3
InChIKeyIRBFKDHHNWUSTR-UHFFFAOYSA-N
XLogP6.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-(4-methylthiophen-2-yl)anilino]acetate
CID 59029413
tert-butyl 2-[3-(4-butylphenyl)-N-(2,6-difluorobenzoyl)anilino]acetate
CID 59029392
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate
CID 59029243
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate
CID 59593379
tert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
CID 59029205
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-[N-(2,6-difluorobenzoyl)-3-(1,3-oxazol-5-yl)anilino]acetate
CID 59029303
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate
CID 59029315
tert-butyl 2-[3-[(2-cyanophenyl)methoxy]-N-(2,6-difluorobenzoyl)anilino]acetate
CID 59029323

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-(2-ethyl-6-fluorobenzoyl)-3-(2-methylphenyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[N-(2-ethyl-6-fluorobenzoyl)-3-(2-methylphenyl)anilino]acetate (CID 143091087) is tert-butyl 2-[N-(2-ethyl-6-fluorobenzoyl)-3-(2-methylphenyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[N-(2-ethyl-6-fluorobenzoyl)-3-(2-methylphenyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[N-(2-ethyl-6-fluorobenzoyl)-3-(2-methylphenyl)anilino]acetate is CCc1cccc(F)c1C(=O)N(CC(=O)OC(C)(C)C)c1cccc(-c2ccccc2C)c1.
What is the InChIKey of tert-butyl 2-[N-(2-ethyl-6-fluorobenzoyl)-3-(2-methylphenyl)anilino]acetate?
The InChIKey is IRBFKDHHNWUSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO3/c1-6-20-12-10-16-24(29)26(20)27(32)30(18-25(31)33-28(3,4)5)22-14-9-13-21(17-22)23-15-8-7-11-19(23)2/h7-17H,6,18H2,1-5H3.
What are the key properties of tert-butyl 2-[N-(2-ethyl-6-fluorobenzoyl)-3-(2-methylphenyl)anilino]acetate?
tert-butyl 2-[N-(2-ethyl-6-fluorobenzoyl)-3-(2-methylphenyl)anilino]acetate has a molecular weight of 447.55 g/mol, XLogP of 6.35, 6 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-ethyl-6-fluorobenzoyl)-3-(2-methylphenyl)anilino]acetate is sourced from PubChem (CID 143091087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).