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

C16H16FNO6 — CID 71598928

IUPACdiethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
SMILESCCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1-c1ccc(F)cc1
InChIInChI=1S/C16H16FNO6/c1-3-23-15(21)11-13(19)14(20)12(16(22)24-4-2)18(11)10-7-5-9(17)6-8-10/h5-8,19-20H,3-4H2,1-2H3
InChIKeyHYCKAEBEBFWGES-UHFFFAOYSA-N
MW337.30 g/mol
LogP2.38
Rot. Bonds5

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

diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate (PubChem CID 71598928) has the molecular formula C16H16FNO6 and a molecular weight of 337.30 g/mol. Its IUPAC name is diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
PubChem CID71598928
Molecular FormulaC16H16FNO6
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Namediethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
SMILESCCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1-c1ccc(F)cc1
InChIInChI=1S/C16H16FNO6/c1-3-23-15(21)11-13(19)14(20)12(16(22)24-4-2)18(11)10-7-5-9(17)6-8-10/h5-8,19-20H,3-4H2,1-2H3
InChIKeyHYCKAEBEBFWGES-UHFFFAOYSA-N
XLogP2.38
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 2171479
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 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 71576576
ethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate
CID 90957910
ethyl 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate
CID 137483527
ethyl 5-(diethylcarbamoyl)-3,4-dihydroxy-1-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 71599545
ethyl 3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxylate
CID 71117794
ethyl 5-acetyl-1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-hydroxyethoxy)pyrrole-2-carboxylate;ethyl 5-acetyl-1-(4-fluorophenyl)-4-hydroxy-3-(2-phenylmethoxyethoxy)pyrrole-2-carboxylate;2-phenylmethoxyethanol
CID 160709110
diethyl 4-(4-fluorophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 2233361

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate?
The IUPAC name of diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate (CID 71598928) is diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate?
The canonical SMILES for diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate is CCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1-c1ccc(F)cc1.
What is the InChIKey of diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate?
The InChIKey is HYCKAEBEBFWGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO6/c1-3-23-15(21)11-13(19)14(20)12(16(22)24-4-2)18(11)10-7-5-9(17)6-8-10/h5-8,19-20H,3-4H2,1-2H3.
What are the key properties of diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate?
diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate has a molecular weight of 337.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate is sourced from PubChem (CID 71598928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).