[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate

C21H23ClFNO4 — CID 7855481

IUPAC[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H23ClFNO4/c1-13(20(26)24-18-10-7-15(23)11-17(18)22)28-19(25)12-27-16-8-5-14(6-9-16)21(2,3)4/h5-11,13H,12H2,1-4H3,(H,24,26)/t13-/m0/s1
InChIKeyBSHGVHBAEPCGJG-ZDUSSCGKSA-N
MW407.87 g/mol
LogP4.73
Rot. Bonds6

About [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate (PubChem CID 7855481) has the molecular formula C21H23ClFNO4 and a molecular weight of 407.87 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
PubChem CID7855481
Molecular FormulaC21H23ClFNO4
Molecular Weight407.87 g/mol
Exact Mass407.13
IUPAC Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H23ClFNO4/c1-13(20(26)24-18-10-7-15(23)11-17(18)22)28-19(25)12-27-16-8-5-14(6-9-16)21(2,3)4/h5-11,13H,12H2,1-4H3,(H,24,26)/t13-/m0/s1
InChIKeyBSHGVHBAEPCGJG-ZDUSSCGKSA-N
XLogP4.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-tert-butylphenoxy)-N-(2-chloro-4-fluorophenyl)propanamide
CID 7703445
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 18266611
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
CID 7851242
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791474
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 55316500
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 7791131
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 5073487
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855492
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7696603
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767167
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753468
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855516

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate?
The IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate (CID 7855481) is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate is C[C@H](OC(=O)COc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate?
The InChIKey is BSHGVHBAEPCGJG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23ClFNO4/c1-13(20(26)24-18-10-7-15(23)11-17(18)22)28-19(25)12-27-16-8-5-14(6-9-16)21(2,3)4/h5-11,13H,12H2,1-4H3,(H,24,26)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate?
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate has a molecular weight of 407.87 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate is sourced from PubChem (CID 7855481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).