[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-phenylpropanoate

C19H19NO5 — CID 4787126

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-phenylpropanoate
SMILESO=C(COC(=O)CCc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19NO5/c21-18(13-25-19(22)9-6-14-4-2-1-3-5-14)20-15-7-8-16-17(12-15)24-11-10-23-16/h1-5,7-8,12H,6,9-11,13H2,(H,20,21)
InChIKeyNOPKZEGGWQRWHO-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.57
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-phenylpropanoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-phenylpropanoate (PubChem CID 4787126) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-phenylpropanoate
PubChem CID4787126
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-phenylpropanoate
SMILESO=C(COC(=O)CCc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19NO5/c21-18(13-25-19(22)9-6-14-4-2-1-3-5-14)20-15-7-8-16-17(12-15)24-11-10-23-16/h1-5,7-8,12H,6,9-11,13H2,(H,20,21)
InChIKeyNOPKZEGGWQRWHO-UHFFFAOYSA-N
XLogP2.57
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-phenylpropanoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-phenylpropanoate (CID 4787126) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-phenylpropanoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-phenylpropanoate is O=C(COC(=O)CCc1ccccc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-phenylpropanoate?
The InChIKey is NOPKZEGGWQRWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c21-18(13-25-19(22)9-6-14-4-2-1-3-5-14)20-15-7-8-16-17(12-15)24-11-10-23-16/h1-5,7-8,12H,6,9-11,13H2,(H,20,21).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-phenylpropanoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-phenylpropanoate has a molecular weight of 341.36 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-phenylpropanoate is sourced from PubChem (CID 4787126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).