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

C29H31F2NO3 — CID 59029392

IUPACtert-butyl 2-[3-(4-butylphenyl)-N-(2,6-difluorobenzoyl)anilino]acetate
SMILESCCCCc1ccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)cc1
InChIInChI=1S/C29H31F2NO3/c1-5-6-9-20-14-16-21(17-15-20)22-10-7-11-23(18-22)32(19-26(33)35-29(2,3)4)28(34)27-24(30)12-8-13-25(27)31/h7-8,10-18H,5-6,9,19H2,1-4H3
InChIKeyGWZWHUGFVRWORY-UHFFFAOYSA-N
MW479.57 g/mol
LogP6.96
Rot. Bonds8

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

tert-butyl 2-[3-(4-butylphenyl)-N-(2,6-difluorobenzoyl)anilino]acetate (PubChem CID 59029392) has the molecular formula C29H31F2NO3 and a molecular weight of 479.57 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-butylphenyl)-N-(2,6-difluorobenzoyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-butylphenyl)-N-(2,6-difluorobenzoyl)anilino]acetate
PubChem CID59029392
Molecular FormulaC29H31F2NO3
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Nametert-butyl 2-[3-(4-butylphenyl)-N-(2,6-difluorobenzoyl)anilino]acetate
SMILESCCCCc1ccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)cc1
InChIInChI=1S/C29H31F2NO3/c1-5-6-9-20-14-16-21(17-15-20)22-10-7-11-23(18-22)32(19-26(33)35-29(2,3)4)28(34)27-24(30)12-8-13-25(27)31/h7-8,10-18H,5-6,9,19H2,1-4H3
InChIKeyGWZWHUGFVRWORY-UHFFFAOYSA-N
XLogP6.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 56.96
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-(3-methylphenyl)anilino]acetate
CID 59593408
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-(2,6-difluorobenzoyl)-3-(3-ethynylphenyl)anilino]acetate
CID 59593379
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-[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-[3-(4-acetyl-3-fluorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate;tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(4-prop-2-ynylphenyl)anilino]acetate;tert-butyl 2-[3-(4-fluoro-2-methoxyphenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
CID 158435454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-butylphenyl)-N-(2,6-difluorobenzoyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[3-(4-butylphenyl)-N-(2,6-difluorobenzoyl)anilino]acetate (CID 59029392) is tert-butyl 2-[3-(4-butylphenyl)-N-(2,6-difluorobenzoyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[3-(4-butylphenyl)-N-(2,6-difluorobenzoyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[3-(4-butylphenyl)-N-(2,6-difluorobenzoyl)anilino]acetate is CCCCc1ccc(-c2cccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)cc1.
What is the InChIKey of tert-butyl 2-[3-(4-butylphenyl)-N-(2,6-difluorobenzoyl)anilino]acetate?
The InChIKey is GWZWHUGFVRWORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2NO3/c1-5-6-9-20-14-16-21(17-15-20)22-10-7-11-23(18-22)32(19-26(33)35-29(2,3)4)28(34)27-24(30)12-8-13-25(27)31/h7-8,10-18H,5-6,9,19H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(4-butylphenyl)-N-(2,6-difluorobenzoyl)anilino]acetate?
tert-butyl 2-[3-(4-butylphenyl)-N-(2,6-difluorobenzoyl)anilino]acetate has a molecular weight of 479.57 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-butylphenyl)-N-(2,6-difluorobenzoyl)anilino]acetate is sourced from PubChem (CID 59029392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).