[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate

C20H15Cl3N2O4 — CID 55449244

IUPAC[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate
SMILESCC(OC(=O)Cc1coc(-c2ccccc2)n1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H15Cl3N2O4/c1-11(19(27)25-17-9-15(22)14(21)8-16(17)23)29-18(26)7-13-10-28-20(24-13)12-5-3-2-4-6-12/h2-6,8-11H,7H2,1H3,(H,25,27)
InChIKeyIFTLYAAWWRMTHN-UHFFFAOYSA-N
MW453.71 g/mol
LogP5.41
Rot. Bonds6

About [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate (PubChem CID 55449244) has the molecular formula C20H15Cl3N2O4 and a molecular weight of 453.71 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate
PubChem CID55449244
Molecular FormulaC20H15Cl3N2O4
Molecular Weight453.71 g/mol
Exact Mass452.01
IUPAC Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate
SMILESCC(OC(=O)Cc1coc(-c2ccccc2)n1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H15Cl3N2O4/c1-11(19(27)25-17-9-15(22)14(21)8-16(17)23)29-18(26)7-13-10-28-20(24-13)12-5-3-2-4-6-12/h2-6,8-11H,7H2,1H3,(H,25,27)
InChIKeyIFTLYAAWWRMTHN-UHFFFAOYSA-N
XLogP5.41
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.71
LogP ≤ 55.41
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

3-methyl-1-(2-phenyl-1,3-oxazol-4-yl)butan-2-one
CID 164836493
N-(2-chloro-4-iodophenyl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 55677449
methyl 2-chloro-5-[[2-(2-phenyl-1,3-oxazol-4-yl)acetyl]amino]benzoate
CID 38239776
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 23911689
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 4831116
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-hydroxybenzoate
CID 3501692
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(4-acetylphenoxy)acetate
CID 46793915
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 4187033
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55310879
N-(1-phenylethyl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 51261759
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8971216
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 55417653

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate?
The IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate (CID 55449244) is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate?
The canonical SMILES for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate is CC(OC(=O)Cc1coc(-c2ccccc2)n1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate?
The InChIKey is IFTLYAAWWRMTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3N2O4/c1-11(19(27)25-17-9-15(22)14(21)8-16(17)23)29-18(26)7-13-10-28-20(24-13)12-5-3-2-4-6-12/h2-6,8-11H,7H2,1H3,(H,25,27).
What are the key properties of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate?
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-phenyl-1,3-oxazol-4-yl)acetate has a molecular weight of 453.71 g/mol, XLogP of 5.41, 6 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-(2-phenyl-1,3-oxazol-4-yl)acetate is sourced from PubChem (CID 55449244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).