[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate

C21H23Cl2NO4 — CID 18266611

IUPAC[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
SMILESCC(OC(=O)COc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H23Cl2NO4/c1-13(20(26)24-17-7-5-6-16(22)19(17)23)28-18(25)12-27-15-10-8-14(9-11-15)21(2,3)4/h5-11,13H,12H2,1-4H3,(H,24,26)
InChIKeyHXUZZKYOASJBDW-UHFFFAOYSA-N
MW424.32 g/mol
LogP5.24
Rot. Bonds6

About [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate (PubChem CID 18266611) has the molecular formula C21H23Cl2NO4 and a molecular weight of 424.32 g/mol. Its IUPAC name is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
PubChem CID18266611
Molecular FormulaC21H23Cl2NO4
Molecular Weight424.32 g/mol
Exact Mass423.10
IUPAC Name[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
SMILESCC(OC(=O)COc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C21H23Cl2NO4/c1-13(20(26)24-17-7-5-6-16(22)19(17)23)28-18(25)12-27-15-10-8-14(9-11-15)21(2,3)4/h5-11,13H,12H2,1-4H3,(H,24,26)
InChIKeyHXUZZKYOASJBDW-UHFFFAOYSA-N
XLogP5.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.32
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855481
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855492
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855516
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 55422486
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 7709524
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 55418976
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7696603
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 5073487
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 2435272
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8953446
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 9328058
N-(2,3-dichlorophenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1226590

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate?
The IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate (CID 18266611) is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate.
What is the SMILES notation for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate?
The canonical SMILES for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate is CC(OC(=O)COc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate?
The InChIKey is HXUZZKYOASJBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO4/c1-13(20(26)24-17-7-5-6-16(22)19(17)23)28-18(25)12-27-15-10-8-14(9-11-15)21(2,3)4/h5-11,13H,12H2,1-4H3,(H,24,26).
What are the key properties of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate?
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate has a molecular weight of 424.32 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate is sourced from PubChem (CID 18266611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).