2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C20H19NO7 — CID 3145410

IUPAC2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(NCCOC(=O)C1COc2ccccc2O1)C1COc2ccccc2O1
InChIInChI=1S/C20H19NO7/c22-19(17-11-25-13-5-1-3-7-15(13)27-17)21-9-10-24-20(23)18-12-26-14-6-2-4-8-16(14)28-18/h1-8,17-18H,9-12H2,(H,21,22)
InChIKeyHLEFWZJJGOIPBW-UHFFFAOYSA-N
MW385.37 g/mol
LogP1.33
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate

2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 3145410) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID3145410
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(NCCOC(=O)C1COc2ccccc2O1)C1COc2ccccc2O1
InChIInChI=1S/C20H19NO7/c22-19(17-11-25-13-5-1-3-7-15(13)27-17)21-9-10-24-20(23)18-12-26-14-6-2-4-8-16(14)28-18/h1-8,17-18H,9-12H2,(H,21,22)
InChIKeyHLEFWZJJGOIPBW-UHFFFAOYSA-N
XLogP1.33
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 3145410) is 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(NCCOC(=O)C1COc2ccccc2O1)C1COc2ccccc2O1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is HLEFWZJJGOIPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7/c22-19(17-11-25-13-5-1-3-7-15(13)27-17)21-9-10-24-20(23)18-12-26-14-6-2-4-8-16(14)28-18/h1-8,17-18H,9-12H2,(H,21,22).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 385.37 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 3145410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).