diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate

C16H17NO6 — CID 2801528

IUPACdiethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
SMILESCCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1-c1ccccc1
InChIInChI=1S/C16H17NO6/c1-3-22-15(20)11-13(18)14(19)12(16(21)23-4-2)17(11)10-8-6-5-7-9-10/h5-9,18-19H,3-4H2,1-2H3
InChIKeyQTDVZSVRYIDDQL-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.24
Rot. Bonds5

About diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate

diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate (PubChem CID 2801528) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
PubChem CID2801528
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Namediethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
SMILESCCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1-c1ccccc1
InChIInChI=1S/C16H17NO6/c1-3-22-15(20)11-13(18)14(19)12(16(21)23-4-2)17(11)10-8-6-5-7-9-10/h5-9,18-19H,3-4H2,1-2H3
InChIKeyQTDVZSVRYIDDQL-UHFFFAOYSA-N
XLogP2.24
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71598928
diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate
CID 71370863
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
diethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71599027
ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate
CID 71599633
ethyl 2-methyl-3-phenylimidazole-4-carboxylate
CID 134397442
ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 71576576
CID 158970570
CID 158970570
ethyl 5-(diethylcarbamoyl)-3,4-dihydroxy-1-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 71599545
diethyl 1-(4-phenylphenyl)pyrrole-2,5-dicarboxylate
CID 10784928
ethyl 2-benzoyl-3,4-dimethyl-6-phenylthieno[2,3-b]pyrrole-5-carboxylate
CID 11384135
ethyl 5-(2-ethoxy-2-oxoethyl)-4-hydroxy-1,2-diphenylpyrrole-3-carboxylate
CID 134158522

Frequently Asked Questions

What is the IUPAC name of diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate?
The IUPAC name of diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate (CID 2801528) is diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate.
What is the SMILES notation for diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate?
The canonical SMILES for diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate is CCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1-c1ccccc1.
What is the InChIKey of diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate?
The InChIKey is QTDVZSVRYIDDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-3-22-15(20)11-13(18)14(19)12(16(21)23-4-2)17(11)10-8-6-5-7-9-10/h5-9,18-19H,3-4H2,1-2H3.
What are the key properties of diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate?
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate has a molecular weight of 319.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate is sourced from PubChem (CID 2801528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).