ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetate

C18H19NO6 — CID 647979

IUPACethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C
InChIInChI=1S/C18H19NO6/c1-3-22-17(20)10-19-18(21)13-9-15(25-11(13)2)12-4-5-14-16(8-12)24-7-6-23-14/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,19,21)
InChIKeyHOSWDHAYFAMUHG-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.32
Rot. Bonds5

About ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetate

ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetate (PubChem CID 647979) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetate
PubChem CID647979
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Nameethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C
InChIInChI=1S/C18H19NO6/c1-3-22-17(20)10-19-18(21)13-9-15(25-11(13)2)12-4-5-14-16(8-12)24-7-6-23-14/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,19,21)
InChIKeyHOSWDHAYFAMUHG-UHFFFAOYSA-N
XLogP2.32
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetate (CID 647979) is ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C.
What is the InChIKey of ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetate?
The InChIKey is HOSWDHAYFAMUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-3-22-17(20)10-19-18(21)13-9-15(25-11(13)2)12-4-5-14-16(8-12)24-7-6-23-14/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,19,21).
What are the key properties of ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetate?
ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetate has a molecular weight of 345.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]acetate is sourced from PubChem (CID 647979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).