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

C20H20Cl3NO6 — CID 4831116

IUPAC[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OC(C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc(OC)c1OC
InChIInChI=1S/C20H20Cl3NO6/c1-10(20(26)24-15-9-13(22)12(21)8-14(15)23)30-18(25)7-11-5-16(27-2)19(29-4)17(6-11)28-3/h5-6,8-10H,7H2,1-4H3,(H,24,26)
InChIKeyYSFMOXUMYDEHOD-UHFFFAOYSA-N
MW476.74 g/mol
LogP4.79
Rot. Bonds8

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

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 4831116) has the molecular formula C20H20Cl3NO6 and a molecular weight of 476.74 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID4831116
Molecular FormulaC20H20Cl3NO6
Molecular Weight476.74 g/mol
Exact Mass475.04
IUPAC Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OC(C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc(OC)c1OC
InChIInChI=1S/C20H20Cl3NO6/c1-10(20(26)24-15-9-13(22)12(21)8-14(15)23)30-18(25)7-11-5-16(27-2)19(29-4)17(6-11)28-3/h5-6,8-10H,7H2,1-4H3,(H,24,26)
InChIKeyYSFMOXUMYDEHOD-UHFFFAOYSA-N
XLogP4.79
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.74
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013723
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968844
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706284
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706439
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 40855379
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667100
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706498
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061446
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013759
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968883
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013712
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 46827079

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 4831116) is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)OC(C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc(OC)c1OC.
What is the InChIKey of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is YSFMOXUMYDEHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3NO6/c1-10(20(26)24-15-9-13(22)12(21)8-14(15)23)30-18(25)7-11-5-16(27-2)19(29-4)17(6-11)28-3/h5-6,8-10H,7H2,1-4H3,(H,24,26).
What are the key properties of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 476.74 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 4831116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).