diethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate

C18H21NO8 — CID 71599027

IUPACdiethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
SMILESCCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H21NO8/c1-5-26-17(22)13-15(20)16(21)14(18(23)27-6-2)19(13)10-7-8-11(24-3)12(9-10)25-4/h7-9,20-21H,5-6H2,1-4H3
InChIKeyBPGYXYMYDDHRGB-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.26
Rot. Bonds7

About diethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate

diethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate (PubChem CID 71599027) has the molecular formula C18H21NO8 and a molecular weight of 379.37 g/mol. Its IUPAC name is diethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
PubChem CID71599027
Molecular FormulaC18H21NO8
Molecular Weight379.37 g/mol
Exact Mass379.13
IUPAC Namediethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
SMILESCCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H21NO8/c1-5-26-17(22)13-15(20)16(21)14(18(23)27-6-2)19(13)10-7-8-11(24-3)12(9-10)25-4/h7-9,20-21H,5-6H2,1-4H3
InChIKeyBPGYXYMYDDHRGB-UHFFFAOYSA-N
XLogP2.26
TPSA116.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 658482
diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71598928
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
diethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 86291835
ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 71576576
ethyl 5-(diethylcarbamoyl)-3,4-dihydroxy-1-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 71599545
ethyl 5-amino-1-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
CID 82365413
ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate
CID 117010011
ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate
CID 71599633
3-(3,4-dimethoxyphenyl)-2,5-dimethylimidazole-4-carboxylic acid
CID 95478982
ethyl 4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221031
ethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethylbenzoate
CID 14570140

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate?
The IUPAC name of diethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate (CID 71599027) is diethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate?
The canonical SMILES for diethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate is CCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1-c1ccc(OC)c(OC)c1.
What is the InChIKey of diethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate?
The InChIKey is BPGYXYMYDDHRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO8/c1-5-26-17(22)13-15(20)16(21)14(18(23)27-6-2)19(13)10-7-8-11(24-3)12(9-10)25-4/h7-9,20-21H,5-6H2,1-4H3.
What are the key properties of diethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate?
diethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate has a molecular weight of 379.37 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate is sourced from PubChem (CID 71599027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).