[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C18H14Cl3NO5 — CID 46670919

IUPAC[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC1Oc2ccccc2OC1C(=O)OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H14Cl3NO5/c1-9-17(27-15-5-3-2-4-14(15)26-9)18(24)25-8-16(23)22-13-7-11(20)10(19)6-12(13)21/h2-7,9,17H,8H2,1H3,(H,22,23)
InChIKeyFEAISOJQLRXXJR-UHFFFAOYSA-N
MW430.67 g/mol
LogP4.36
Rot. Bonds4

About [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 46670919) has the molecular formula C18H14Cl3NO5 and a molecular weight of 430.67 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID46670919
Molecular FormulaC18H14Cl3NO5
Molecular Weight430.67 g/mol
Exact Mass428.99
IUPAC Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC1Oc2ccccc2OC1C(=O)OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H14Cl3NO5/c1-9-17(27-15-5-3-2-4-14(15)26-9)18(24)25-8-16(23)22-13-7-11(20)10(19)6-12(13)21/h2-7,9,17H,8H2,1H3,(H,22,23)
InChIKeyFEAISOJQLRXXJR-UHFFFAOYSA-N
XLogP4.36
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.67
LogP ≤ 54.36
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

[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670794
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670838
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46671006
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670865
[2-(cyclopentylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 47015863
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55357138
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670947
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670784
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614759
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(2-fluorophenyl)acetate
CID 7796348
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506341
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate
CID 7779222

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 46670919) is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC1Oc2ccccc2OC1C(=O)OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is FEAISOJQLRXXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3NO5/c1-9-17(27-15-5-3-2-4-14(15)26-9)18(24)25-8-16(23)22-13-7-11(20)10(19)6-12(13)21/h2-7,9,17H,8H2,1H3,(H,22,23).
What are the key properties of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 430.67 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 46670919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).