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

C35H39NO11 — CID 10508441

IUPACdimethyl 1-[2-(4-methoxyphenyl)ethyl]-3,4-bis(3,4,5-trimethoxyphenyl)pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c(-c2cc(OC)c(OC)c(OC)c2)c(C(=O)OC)n1CCc1ccc(OC)cc1
InChIInChI=1S/C35H39NO11/c1-39-23-12-10-20(11-13-23)14-15-36-30(34(37)46-8)28(21-16-24(40-2)32(44-6)25(17-21)41-3)29(31(36)35(38)47-9)22-18-26(42-4)33(45-7)27(19-22)43-5/h10-13,16-19H,14-15H2,1-9H3
InChIKeyJRPJVBWDYHEVKV-UHFFFAOYSA-N
MW649.69 g/mol
LogP5.70
Rot. Bonds14

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

dimethyl 1-[2-(4-methoxyphenyl)ethyl]-3,4-bis(3,4,5-trimethoxyphenyl)pyrrole-2,5-dicarboxylate (PubChem CID 10508441) has the molecular formula C35H39NO11 and a molecular weight of 649.69 g/mol. Its IUPAC name is dimethyl 1-[2-(4-methoxyphenyl)ethyl]-3,4-bis(3,4,5-trimethoxyphenyl)pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(4-methoxyphenyl)ethyl]-3,4-bis(3,4,5-trimethoxyphenyl)pyrrole-2,5-dicarboxylate
PubChem CID10508441
Molecular FormulaC35H39NO11
Molecular Weight649.69 g/mol
Exact Mass649.25
IUPAC Namedimethyl 1-[2-(4-methoxyphenyl)ethyl]-3,4-bis(3,4,5-trimethoxyphenyl)pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c(-c2cc(OC)c(OC)c(OC)c2)c(C(=O)OC)n1CCc1ccc(OC)cc1
InChIInChI=1S/C35H39NO11/c1-39-23-12-10-20(11-13-23)14-15-36-30(34(37)46-8)28(21-16-24(40-2)32(44-6)25(17-21)41-3)29(31(36)35(38)47-9)22-18-26(42-4)33(45-7)27(19-22)43-5/h10-13,16-19H,14-15H2,1-9H3
InChIKeyJRPJVBWDYHEVKV-UHFFFAOYSA-N
XLogP5.70
TPSA122.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.69
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(4-methoxyphenyl)ethyl]-3,4-bis(3,4,5-trimethoxyphenyl)pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(4-methoxyphenyl)ethyl]-3,4-bis(3,4,5-trimethoxyphenyl)pyrrole-2,5-dicarboxylate (CID 10508441) is dimethyl 1-[2-(4-methoxyphenyl)ethyl]-3,4-bis(3,4,5-trimethoxyphenyl)pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(4-methoxyphenyl)ethyl]-3,4-bis(3,4,5-trimethoxyphenyl)pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(4-methoxyphenyl)ethyl]-3,4-bis(3,4,5-trimethoxyphenyl)pyrrole-2,5-dicarboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c(-c2cc(OC)c(OC)c(OC)c2)c(C(=O)OC)n1CCc1ccc(OC)cc1.
What is the InChIKey of dimethyl 1-[2-(4-methoxyphenyl)ethyl]-3,4-bis(3,4,5-trimethoxyphenyl)pyrrole-2,5-dicarboxylate?
The InChIKey is JRPJVBWDYHEVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO11/c1-39-23-12-10-20(11-13-23)14-15-36-30(34(37)46-8)28(21-16-24(40-2)32(44-6)25(17-21)41-3)29(31(36)35(38)47-9)22-18-26(42-4)33(45-7)27(19-22)43-5/h10-13,16-19H,14-15H2,1-9H3.
What are the key properties of dimethyl 1-[2-(4-methoxyphenyl)ethyl]-3,4-bis(3,4,5-trimethoxyphenyl)pyrrole-2,5-dicarboxylate?
dimethyl 1-[2-(4-methoxyphenyl)ethyl]-3,4-bis(3,4,5-trimethoxyphenyl)pyrrole-2,5-dicarboxylate has a molecular weight of 649.69 g/mol, XLogP of 5.70, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(4-methoxyphenyl)ethyl]-3,4-bis(3,4,5-trimethoxyphenyl)pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 10508441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).