[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate

C17H12Cl3NO5 — CID 42897913

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
SMILESCC(OC(=O)c1c(Cl)ccc(Cl)c1Cl)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H12Cl3NO5/c1-8(26-17(23)14-10(18)3-4-11(19)15(14)20)16(22)21-9-2-5-12-13(6-9)25-7-24-12/h2-6,8H,7H2,1H3,(H,21,22)
InChIKeyZLUXNBOBOYZVIX-UHFFFAOYSA-N
MW416.64 g/mol
LogP4.56
Rot. Bonds4

About [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate (PubChem CID 42897913) has the molecular formula C17H12Cl3NO5 and a molecular weight of 416.64 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
PubChem CID42897913
Molecular FormulaC17H12Cl3NO5
Molecular Weight416.64 g/mol
Exact Mass414.98
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
SMILESCC(OC(=O)c1c(Cl)ccc(Cl)c1Cl)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H12Cl3NO5/c1-8(26-17(23)14-10(18)3-4-11(19)15(14)20)16(22)21-9-2-5-12-13(6-9)25-7-24-12/h2-6,8H,7H2,1H3,(H,21,22)
InChIKeyZLUXNBOBOYZVIX-UHFFFAOYSA-N
XLogP4.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.64
LogP ≤ 54.56
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

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 42969174
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508281
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502804
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 6914925
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 42902670
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170432
2-(1,3-benzodioxol-5-yloxy)-N-(3,4-dichlorophenyl)propanamide
CID 45147837
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-chloro-1-methylindole-2-carboxylate
CID 94099875
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 2573897
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2544003

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate (CID 42897913) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate is CC(OC(=O)c1c(Cl)ccc(Cl)c1Cl)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
The InChIKey is ZLUXNBOBOYZVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3NO5/c1-8(26-17(23)14-10(18)3-4-11(19)15(14)20)16(22)21-9-2-5-12-13(6-9)25-7-24-12/h2-6,8H,7H2,1H3,(H,21,22).
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate has a molecular weight of 416.64 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 42897913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).