[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate

C21H23F2NO4 — CID 7856014

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
SMILESCC(C)(C)c1ccc(OCCC(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H23F2NO4/c1-21(2,3)14-4-7-16(8-5-14)27-11-10-20(26)28-13-19(25)24-15-6-9-17(22)18(23)12-15/h4-9,12H,10-11,13H2,1-3H3,(H,24,25)
InChIKeyJAHHGDKBDLGQIP-UHFFFAOYSA-N
MW391.41 g/mol
LogP4.21
Rot. Bonds7

About [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate

[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate (PubChem CID 7856014) has the molecular formula C21H23F2NO4 and a molecular weight of 391.41 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
PubChem CID7856014
Molecular FormulaC21H23F2NO4
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
SMILESCC(C)(C)c1ccc(OCCC(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C21H23F2NO4/c1-21(2,3)14-4-7-16(8-5-14)27-11-10-20(26)28-13-19(25)24-15-6-9-17(22)18(23)12-15/h4-9,12H,10-11,13H2,1-3H3,(H,24,25)
InChIKeyJAHHGDKBDLGQIP-UHFFFAOYSA-N
XLogP4.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856024
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 9329071
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 9328974
[2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841562
[2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856033
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139425
[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-(4-tert-butylphenoxy)propanoate
CID 16534909
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31654142
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 29378856
[2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856011
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 1409597
N-(3,4-difluorophenyl)-2-(4-ethoxyphenoxy)acetamide
CID 7613478

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate (CID 7856014) is [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate is CC(C)(C)c1ccc(OCCC(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The InChIKey is JAHHGDKBDLGQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO4/c1-21(2,3)14-4-7-16(8-5-14)27-11-10-20(26)28-13-19(25)24-15-6-9-17(22)18(23)12-15/h4-9,12H,10-11,13H2,1-3H3,(H,24,25).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate has a molecular weight of 391.41 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 7856014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).