[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C17H12Cl3N3O6 — CID 2099248

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H12Cl3N3O6/c18-9-6-21-15(14(20)13(9)19)16(25)29-7-12(24)23-17(26)22-8-1-2-10-11(5-8)28-4-3-27-10/h1-2,5-6H,3-4,7H2,(H2,22,23,24,26)
InChIKeyOOGZKDABNDULOG-UHFFFAOYSA-N
MW460.66 g/mol
LogP3.32
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 2099248) has the molecular formula C17H12Cl3N3O6 and a molecular weight of 460.66 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID2099248
Molecular FormulaC17H12Cl3N3O6
Molecular Weight460.66 g/mol
Exact Mass458.98
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H12Cl3N3O6/c18-9-6-21-15(14(20)13(9)19)16(25)29-7-12(24)23-17(26)22-8-1-2-10-11(5-8)28-4-3-27-10/h1-2,5-6H,3-4,7H2,(H2,22,23,24,26)
InChIKeyOOGZKDABNDULOG-UHFFFAOYSA-N
XLogP3.32
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate with MolForge

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16508938
2-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 4826482
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 2571071
2-(2,5-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 2703879
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643754
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2573926
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584668
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536566
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
CID 4790672
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592469
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate
CID 2555712
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2522079

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 2099248) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is OOGZKDABNDULOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3N3O6/c18-9-6-21-15(14(20)13(9)19)16(25)29-7-12(24)23-17(26)22-8-1-2-10-11(5-8)28-4-3-27-10/h1-2,5-6H,3-4,7H2,(H2,22,23,24,26).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 460.66 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2099248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).