[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(4-acetylphenoxy)acetate

C19H16Cl3NO5 — CID 46793915

IUPAC[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(4-acetylphenoxy)acetate
SMILESCC(=O)c1ccc(OCC(=O)OC(C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C19H16Cl3NO5/c1-10(24)12-3-5-13(6-4-12)27-9-18(25)28-11(2)19(26)23-17-8-15(21)14(20)7-16(17)22/h3-8,11H,9H2,1-2H3,(H,23,26)
InChIKeyGJRZSVDVSBBOQO-UHFFFAOYSA-N
MW444.70 g/mol
LogP4.80
Rot. Bonds7

About [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(4-acetylphenoxy)acetate

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(4-acetylphenoxy)acetate (PubChem CID 46793915) has the molecular formula C19H16Cl3NO5 and a molecular weight of 444.70 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(4-acetylphenoxy)acetate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(4-acetylphenoxy)acetate
PubChem CID46793915
Molecular FormulaC19H16Cl3NO5
Molecular Weight444.70 g/mol
Exact Mass443.01
IUPAC Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(4-acetylphenoxy)acetate
SMILESCC(=O)c1ccc(OCC(=O)OC(C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C19H16Cl3NO5/c1-10(24)12-3-5-13(6-4-12)27-9-18(25)28-11(2)19(26)23-17-8-15(21)14(20)7-16(17)22/h3-8,11H,9H2,1-2H3,(H,23,26)
InChIKeyGJRZSVDVSBBOQO-UHFFFAOYSA-N
XLogP4.80
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.70
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 8638551
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 8638546
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
CID 8526227
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791474
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 4187033
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 5073487
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855481
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735384
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-acetylphenoxy)acetate
CID 8638473
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9325873
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
CID 7902922
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 18266611

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(4-acetylphenoxy)acetate?
The IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(4-acetylphenoxy)acetate (CID 46793915) is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(4-acetylphenoxy)acetate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(4-acetylphenoxy)acetate?
The canonical SMILES for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(4-acetylphenoxy)acetate is CC(=O)c1ccc(OCC(=O)OC(C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(4-acetylphenoxy)acetate?
The InChIKey is GJRZSVDVSBBOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3NO5/c1-10(24)12-3-5-13(6-4-12)27-9-18(25)28-11(2)19(26)23-17-8-15(21)14(20)7-16(17)22/h3-8,11H,9H2,1-2H3,(H,23,26).
What are the key properties of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(4-acetylphenoxy)acetate?
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(4-acetylphenoxy)acetate has a molecular weight of 444.70 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(4-acetylphenoxy)acetate is sourced from PubChem (CID 46793915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).