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

C29H32F3NO11S — CID 102182848

IUPACdimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-propan-2-yloxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c(-c2ccc(OC)c(OC(C)C)c2)c(C(=O)OC)n1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C29H32F3NO11S/c1-16(2)43-22-15-18(9-11-20(22)39-4)23-24(27(34)41-6)33(13-12-17-8-10-19(38-3)21(14-17)40-5)25(28(35)42-7)26(23)44-45(36,37)29(30,31)32/h8-11,14-16H,12-13H2,1-7H3
InChIKeyURSHTOZYEFIDSS-UHFFFAOYSA-N
MW659.63 g/mol
LogP5.01
Rot. Bonds13

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

dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-propan-2-yloxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate (PubChem CID 102182848) has the molecular formula C29H32F3NO11S and a molecular weight of 659.63 g/mol. Its IUPAC name is dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-propan-2-yloxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-propan-2-yloxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate
PubChem CID102182848
Molecular FormulaC29H32F3NO11S
Molecular Weight659.63 g/mol
Exact Mass659.16
IUPAC Namedimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-propan-2-yloxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)c(-c2ccc(OC)c(OC(C)C)c2)c(C(=O)OC)n1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C29H32F3NO11S/c1-16(2)43-22-15-18(9-11-20(22)39-4)23-24(27(34)41-6)33(13-12-17-8-10-19(38-3)21(14-17)40-5)25(28(35)42-7)26(23)44-45(36,37)29(30,31)32/h8-11,14-16H,12-13H2,1-7H3
InChIKeyURSHTOZYEFIDSS-UHFFFAOYSA-N
XLogP5.01
TPSA137.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.63
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-bis(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate
CID 11227511
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
3,4-bis(3-methoxy-4-propan-2-yloxyphenyl)-1-[2-(4-methoxy-3-propan-2-yloxyphenyl)ethyl]pyrrole-2-carboxylic acid
CID 51002855
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 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
4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid
CID 82185777
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
3-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 46764441
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867
1-methoxy-4-(4-methoxy-3-propan-2-yloxyphenyl)-2-propan-2-yloxybenzene
CID 101106893
methyl 2-[(2-methoxy-2-oxoethyl)-[2-(4-methoxy-3-propan-2-yloxyphenyl)ethyl]amino]acetate
CID 11624530
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid
CID 65056950

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-propan-2-yloxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-propan-2-yloxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate (CID 102182848) is dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-propan-2-yloxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-propan-2-yloxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-propan-2-yloxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate is COC(=O)c1c(OS(=O)(=O)C(F)(F)F)c(-c2ccc(OC)c(OC(C)C)c2)c(C(=O)OC)n1CCc1ccc(OC)c(OC)c1.
What is the InChIKey of dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-propan-2-yloxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate?
The InChIKey is URSHTOZYEFIDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO11S/c1-16(2)43-22-15-18(9-11-20(22)39-4)23-24(27(34)41-6)33(13-12-17-8-10-19(38-3)21(14-17)40-5)25(28(35)42-7)26(23)44-45(36,37)29(30,31)32/h8-11,14-16H,12-13H2,1-7H3.
What are the key properties of dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-propan-2-yloxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate?
dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-propan-2-yloxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate has a molecular weight of 659.63 g/mol, XLogP of 5.01, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-propan-2-yloxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 102182848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).