dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate

C20H19F6NO12S2 — CID 11227511

IUPACdimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c(C(=O)OC)n1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H19F6NO12S2/c1-34-11-6-5-10(9-12(11)35-2)7-8-27-13(17(28)36-3)15(38-40(30,31)19(21,22)23)16(14(27)18(29)37-4)39-41(32,33)20(24,25)26/h5-6,9H,7-8H2,1-4H3
InChIKeyIASJHVJAIWHCPS-UHFFFAOYSA-N
MW643.49 g/mol
LogP2.78
Rot. Bonds11

About dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate

dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate (PubChem CID 11227511) has the molecular formula C20H19F6NO12S2 and a molecular weight of 643.49 g/mol. Its IUPAC name is dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate
PubChem CID11227511
Molecular FormulaC20H19F6NO12S2
Molecular Weight643.49 g/mol
Exact Mass643.03
IUPAC Namedimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c(C(=O)OC)n1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H19F6NO12S2/c1-34-11-6-5-10(9-12(11)35-2)7-8-27-13(17(28)36-3)15(38-40(30,31)19(21,22)23)16(14(27)18(29)37-4)39-41(32,33)20(24,25)26/h5-6,9H,7-8H2,1-4H3
InChIKeyIASJHVJAIWHCPS-UHFFFAOYSA-N
XLogP2.78
TPSA162.73 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.49
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-propan-2-yloxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate
CID 102182848
dimethyl 12-[2-(3,4-dimethoxyphenyl)ethyl]-5,6,18,19-tetramethoxy-10,14-bis(trifluoromethylsulfonyloxy)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-dicarboxylate
CID 11578874
dimethyl 3,4-bis[4,5-dimethoxy-2-(2-methoxy-2-oxoethyl)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate
CID 11520591
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
dimethyl 3-[3,4-bis(hydroxymethyl)phenyl]-4-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate
CID 89347661
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-methylpyrrole-3-carboxamide
CID 3723849
N-[(3,4-dimethoxyphenyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 138550874
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,3,3-tetrafluoropropanamide
CID 103731934
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
ethyl 3,4-dibromo-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-iodopyrrole-2-carboxylate
CID 164681897
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate (CID 11227511) is dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate is COC(=O)c1c(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c(C(=O)OC)n1CCc1ccc(OC)c(OC)c1.
What is the InChIKey of dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate?
The InChIKey is IASJHVJAIWHCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6NO12S2/c1-34-11-6-5-10(9-12(11)35-2)7-8-27-13(17(28)36-3)15(38-40(30,31)19(21,22)23)16(14(27)18(29)37-4)39-41(32,33)20(24,25)26/h5-6,9H,7-8H2,1-4H3.
What are the key properties of dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate?
dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate has a molecular weight of 643.49 g/mol, XLogP of 2.78, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 11227511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).