[2-(2-fluoroanilino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C25H32FNO4 — CID 18273407

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCC(=O)Nc2ccccc2F)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H32FNO4/c1-24(2,3)17-13-16(14-18(23(17)30)25(4,5)6)11-12-22(29)31-15-21(28)27-20-10-8-7-9-19(20)26/h7-10,13-14,30H,11-12,15H2,1-6H3,(H,27,28)
InChIKeyXVOXGPATVQUAOD-UHFFFAOYSA-N
MW429.53 g/mol
LogP5.24
Rot. Bonds6

About [2-(2-fluoroanilino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

[2-(2-fluoroanilino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 18273407) has the molecular formula C25H32FNO4 and a molecular weight of 429.53 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID18273407
Molecular FormulaC25H32FNO4
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCC(=O)Nc2ccccc2F)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H32FNO4/c1-24(2,3)17-13-16(14-18(23(17)30)25(4,5)6)11-12-22(29)31-15-21(28)27-20-10-8-7-9-19(20)26/h7-10,13-14,30H,11-12,15H2,1-6H3,(H,27,28)
InChIKeyXVOXGPATVQUAOD-UHFFFAOYSA-N
XLogP5.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.53
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide
CID 18941460
[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
[2-(2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenyl)propanoate
CID 8506708
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate
CID 140565721
N-(2-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 2710290
[2-(2-acetylanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate
CID 8552631
[2-(2-fluoroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 7880328
2-(1-amino-2-methylpropan-2-yl)oxy-N-(2-fluorophenyl)acetamide
CID 65053278

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 18273407) is [2-(2-fluoroanilino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)OCC(=O)Nc2ccccc2F)cc(C(C)(C)C)c1O.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is XVOXGPATVQUAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO4/c1-24(2,3)17-13-16(14-18(23(17)30)25(4,5)6)11-12-22(29)31-15-21(28)27-20-10-8-7-9-19(20)26/h7-10,13-14,30H,11-12,15H2,1-6H3,(H,27,28).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
[2-(2-fluoroanilino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 429.53 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 18273407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).