[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate

C22H25F2NO5 — CID 8984705

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
SMILESC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C22H25F2NO5/c1-14(29-16-11-9-15(10-12-16)22(2,3)4)20(27)28-13-19(26)25-17-7-5-6-8-18(17)30-21(23)24/h5-12,14,21H,13H2,1-4H3,(H,25,26)/t14-/m0/s1
InChIKeyZPAKFOUYIVSWMT-AWEZNQCLSA-N
MW421.44 g/mol
LogP4.53
Rot. Bonds8

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate (PubChem CID 8984705) has the molecular formula C22H25F2NO5 and a molecular weight of 421.44 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
PubChem CID8984705
Molecular FormulaC22H25F2NO5
Molecular Weight421.44 g/mol
Exact Mass421.17
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
SMILESC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C22H25F2NO5/c1-14(29-16-11-9-15(10-12-16)22(2,3)4)20(27)28-13-19(26)25-17-7-5-6-8-18(17)30-21(23)24/h5-12,14,21H,13H2,1-4H3,(H,25,26)/t14-/m0/s1
InChIKeyZPAKFOUYIVSWMT-AWEZNQCLSA-N
XLogP4.53
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833478
[2-(2-methoxyanilino)-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8985054
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7978141
[2-(2-methylanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8985000
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984997
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984659
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950713
[2-(2-ethoxyanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8791422
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984621
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984743
(2-benzamido-2-oxoethyl) (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984840
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806358

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate (CID 8984705) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate is C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate?
The InChIKey is ZPAKFOUYIVSWMT-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25F2NO5/c1-14(29-16-11-9-15(10-12-16)22(2,3)4)20(27)28-13-19(26)25-17-7-5-6-8-18(17)30-21(23)24/h5-12,14,21H,13H2,1-4H3,(H,25,26)/t14-/m0/s1.
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate has a molecular weight of 421.44 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 8984705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).