ethyl 4-[6-(dimethylcarbamoyl)-1-hydroxypyridin-1-ium-3-yl]oxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate

C20H23N2O6+ — CID 67766009

IUPACethyl 4-[6-(dimethylcarbamoyl)-1-hydroxypyridin-1-ium-3-yl]oxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
SMILESCCOC(=O)c1cc(Oc2ccc(C(=O)N(C)C)[n+](O)c2)c2c(c1)OC(C)C2
InChIInChI=1S/C20H23N2O6/c1-5-26-20(24)13-9-17-15(8-12(2)27-17)18(10-13)28-14-6-7-16(22(25)11-14)19(23)21(3)4/h6-7,9-12,25H,5,8H2,1-4H3/q+1
InChIKeyXRMCPPZLCXXKOU-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.21
Rot. Bonds5

About ethyl 4-[6-(dimethylcarbamoyl)-1-hydroxypyridin-1-ium-3-yl]oxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate

ethyl 4-[6-(dimethylcarbamoyl)-1-hydroxypyridin-1-ium-3-yl]oxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate (PubChem CID 67766009) has the molecular formula C20H23N2O6+ and a molecular weight of 387.41 g/mol. Its IUPAC name is ethyl 4-[6-(dimethylcarbamoyl)-1-hydroxypyridin-1-ium-3-yl]oxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(dimethylcarbamoyl)-1-hydroxypyridin-1-ium-3-yl]oxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
PubChem CID67766009
Molecular FormulaC20H23N2O6+
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Nameethyl 4-[6-(dimethylcarbamoyl)-1-hydroxypyridin-1-ium-3-yl]oxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
SMILESCCOC(=O)c1cc(Oc2ccc(C(=O)N(C)C)[n+](O)c2)c2c(c1)OC(C)C2
InChIInChI=1S/C20H23N2O6/c1-5-26-20(24)13-9-17-15(8-12(2)27-17)18(10-13)28-14-6-7-16(22(25)11-14)19(23)21(3)4/h6-7,9-12,25H,5,8H2,1-4H3/q+1
InChIKeyXRMCPPZLCXXKOU-UHFFFAOYSA-N
XLogP2.21
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(dimethylcarbamoyl)-1-hydroxypyridin-1-ium-3-yl]oxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate?
The IUPAC name of ethyl 4-[6-(dimethylcarbamoyl)-1-hydroxypyridin-1-ium-3-yl]oxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate (CID 67766009) is ethyl 4-[6-(dimethylcarbamoyl)-1-hydroxypyridin-1-ium-3-yl]oxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate.
What is the SMILES notation for ethyl 4-[6-(dimethylcarbamoyl)-1-hydroxypyridin-1-ium-3-yl]oxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate?
The canonical SMILES for ethyl 4-[6-(dimethylcarbamoyl)-1-hydroxypyridin-1-ium-3-yl]oxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate is CCOC(=O)c1cc(Oc2ccc(C(=O)N(C)C)[n+](O)c2)c2c(c1)OC(C)C2.
What is the InChIKey of ethyl 4-[6-(dimethylcarbamoyl)-1-hydroxypyridin-1-ium-3-yl]oxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate?
The InChIKey is XRMCPPZLCXXKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2O6/c1-5-26-20(24)13-9-17-15(8-12(2)27-17)18(10-13)28-14-6-7-16(22(25)11-14)19(23)21(3)4/h6-7,9-12,25H,5,8H2,1-4H3/q+1.
What are the key properties of ethyl 4-[6-(dimethylcarbamoyl)-1-hydroxypyridin-1-ium-3-yl]oxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate?
ethyl 4-[6-(dimethylcarbamoyl)-1-hydroxypyridin-1-ium-3-yl]oxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate has a molecular weight of 387.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(dimethylcarbamoyl)-1-hydroxypyridin-1-ium-3-yl]oxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate is sourced from PubChem (CID 67766009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).