ethyl 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)propanoylamino]benzoate

C20H21NO5 — CID 2968916

IUPACethyl 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCC2COc3ccccc3O2)cc1
InChIInChI=1S/C20H21NO5/c1-2-24-20(23)14-7-9-15(10-8-14)21-19(22)12-11-16-13-25-17-5-3-4-6-18(17)26-16/h3-10,16H,2,11-13H2,1H3,(H,21,22)
InChIKeyCGIAQSZNTQMOIW-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.42
Rot. Bonds6

About ethyl 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)propanoylamino]benzoate

ethyl 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)propanoylamino]benzoate (PubChem CID 2968916) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is ethyl 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)propanoylamino]benzoate
PubChem CID2968916
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Nameethyl 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCC2COc3ccccc3O2)cc1
InChIInChI=1S/C20H21NO5/c1-2-24-20(23)14-7-9-15(10-8-14)21-19(22)12-11-16-13-25-17-5-3-4-6-18(17)26-16/h3-10,16H,2,11-13H2,1H3,(H,21,22)
InChIKeyCGIAQSZNTQMOIW-UHFFFAOYSA-N
XLogP3.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)propanoylamino]benzoate (CID 2968916) is ethyl 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCC2COc3ccccc3O2)cc1.
What is the InChIKey of ethyl 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)propanoylamino]benzoate?
The InChIKey is CGIAQSZNTQMOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-2-24-20(23)14-7-9-15(10-8-14)21-19(22)12-11-16-13-25-17-5-3-4-6-18(17)26-16/h3-10,16H,2,11-13H2,1H3,(H,21,22).
What are the key properties of ethyl 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)propanoylamino]benzoate?
ethyl 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)propanoylamino]benzoate has a molecular weight of 355.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)propanoylamino]benzoate is sourced from PubChem (CID 2968916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).