dimethyl 3,4-bis(4-methoxyphenyl)pyrrole-1,2-dicarboxylate

C22H21NO6 — CID 102146258

IUPACdimethyl 3,4-bis(4-methoxyphenyl)pyrrole-1,2-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)cn1C(=O)OC
InChIInChI=1S/C22H21NO6/c1-26-16-9-5-14(6-10-16)18-13-23(22(25)29-4)20(21(24)28-3)19(18)15-7-11-17(27-2)12-8-15/h5-13H,1-4H3
InChIKeyJHFUJPJIVOFOFE-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.24
Rot. Bonds5

About dimethyl 3,4-bis(4-methoxyphenyl)pyrrole-1,2-dicarboxylate

dimethyl 3,4-bis(4-methoxyphenyl)pyrrole-1,2-dicarboxylate (PubChem CID 102146258) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is dimethyl 3,4-bis(4-methoxyphenyl)pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4-bis(4-methoxyphenyl)pyrrole-1,2-dicarboxylate
PubChem CID102146258
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Namedimethyl 3,4-bis(4-methoxyphenyl)pyrrole-1,2-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)cn1C(=O)OC
InChIInChI=1S/C22H21NO6/c1-26-16-9-5-14(6-10-16)18-13-23(22(25)29-4)20(21(24)28-3)19(18)15-7-11-17(27-2)12-8-15/h5-13H,1-4H3
InChIKeyJHFUJPJIVOFOFE-UHFFFAOYSA-N
XLogP4.24
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3,4-bis(4-methoxyphenyl)-1-methylpyrrole-2-carboxylate
CID 10546793
methyl 5-chloro-2-(4-methoxyphenyl)indolizine-1-carboxylate
CID 101440255
methyl 4-(4-methoxyphenyl)-3-phenyl-1H-pyrrole-2-carboxylate
CID 10946734
methyl 1-(dimethylsulfamoyl)-3-(4-methoxyphenyl)-4-(2-trimethylsilylethynyl)pyrrole-2-carboxylate
CID 10646502
methyl 4-[6-(4-methoxyphenyl)indolizin-8-yl]benzoate
CID 71559881
methyl 3-amino-4-(4-methoxyphenyl)-5-methylthiophene-2-carboxylate
CID 83971393
methyl 2-amino-3-(4-methoxyphenyl)benzoate
CID 171919931
methyl 6-(4-methoxyphenyl)-2,3,4-trimethylbenzoate
CID 102035727
methyl 1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate
CID 163098830
methyl 3-(4-methoxyphenyl)-4-oxoquinolizine-1-carboxylate
CID 101390066
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
2-bromo-1-(4-methoxyphenyl)ethanone;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate;methyl 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
CID 159880119

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4-bis(4-methoxyphenyl)pyrrole-1,2-dicarboxylate?
The IUPAC name of dimethyl 3,4-bis(4-methoxyphenyl)pyrrole-1,2-dicarboxylate (CID 102146258) is dimethyl 3,4-bis(4-methoxyphenyl)pyrrole-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3,4-bis(4-methoxyphenyl)pyrrole-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3,4-bis(4-methoxyphenyl)pyrrole-1,2-dicarboxylate is COC(=O)c1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)cn1C(=O)OC.
What is the InChIKey of dimethyl 3,4-bis(4-methoxyphenyl)pyrrole-1,2-dicarboxylate?
The InChIKey is JHFUJPJIVOFOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-26-16-9-5-14(6-10-16)18-13-23(22(25)29-4)20(21(24)28-3)19(18)15-7-11-17(27-2)12-8-15/h5-13H,1-4H3.
What are the key properties of dimethyl 3,4-bis(4-methoxyphenyl)pyrrole-1,2-dicarboxylate?
dimethyl 3,4-bis(4-methoxyphenyl)pyrrole-1,2-dicarboxylate has a molecular weight of 395.41 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4-bis(4-methoxyphenyl)pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 102146258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).