diethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate

C18H19NO7 — CID 86291835

IUPACdiethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
SMILESCCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1-c1ccc2c(c1)CCO2
InChIInChI=1S/C18H19NO7/c1-3-24-17(22)13-15(20)16(21)14(18(23)25-4-2)19(13)11-5-6-12-10(9-11)7-8-26-12/h5-6,9,20-21H,3-4,7-8H2,1-2H3
InChIKeyZBXWFFUPMIHFBL-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.18
Rot. Bonds5

About diethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate

diethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate (PubChem CID 86291835) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is diethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
PubChem CID86291835
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Namediethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
SMILESCCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1-c1ccc2c(c1)CCO2
InChIInChI=1S/C18H19NO7/c1-3-24-17(22)13-15(20)16(21)14(18(23)25-4-2)19(13)11-5-6-12-10(9-11)7-8-26-12/h5-6,9,20-21H,3-4,7-8H2,1-2H3
InChIKeyZBXWFFUPMIHFBL-UHFFFAOYSA-N
XLogP2.18
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2,3-dihydrobenzo[f][1]benzofuran-6-carboxylate
CID 18769105
ethyl 2-acetyloxy-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 54458812
ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate
CID 79309313
diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71598928
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)but-3-enoate
CID 170796261
ethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379362
ethyl 2-amino-6-(2,3-dihydro-1-benzofuran-5-yl)benzoate
CID 83142809
ethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate
CID 162719034
ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate
CID 71599633
propyl 3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 112725026
2-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylbutan-1-one
CID 116592719

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate?
The IUPAC name of diethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate (CID 86291835) is diethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate?
The canonical SMILES for diethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate is CCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1-c1ccc2c(c1)CCO2.
What is the InChIKey of diethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate?
The InChIKey is ZBXWFFUPMIHFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7/c1-3-24-17(22)13-15(20)16(21)14(18(23)25-4-2)19(13)11-5-6-12-10(9-11)7-8-26-12/h5-6,9,20-21H,3-4,7-8H2,1-2H3.
What are the key properties of diethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate?
diethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate has a molecular weight of 361.35 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate is sourced from PubChem (CID 86291835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).