tert-butyl 2,5-bis[(E)-2-(4-ethenylphenyl)ethenyl]pyrrole-1-carboxylate

C29H29NO2 — CID 15375062

IUPACtert-butyl 2,5-bis[(E)-2-(4-ethenylphenyl)ethenyl]pyrrole-1-carboxylate
SMILESC=Cc1ccc(/C=C/c2ccc(/C=C/c3ccc(C=C)cc3)n2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H29NO2/c1-6-22-8-12-24(13-9-22)16-18-26-20-21-27(30(26)28(31)32-29(3,4)5)19-17-25-14-10-23(7-2)11-15-25/h6-21H,1-2H2,3-5H3/b18-16+,19-17+
InChIKeyQERSZIJMESWAIU-YWNVXTCZSA-N
MW423.56 g/mol
LogP7.90
Rot. Bonds6

About tert-butyl 2,5-bis[(E)-2-(4-ethenylphenyl)ethenyl]pyrrole-1-carboxylate

tert-butyl 2,5-bis[(E)-2-(4-ethenylphenyl)ethenyl]pyrrole-1-carboxylate (PubChem CID 15375062) has the molecular formula C29H29NO2 and a molecular weight of 423.56 g/mol. Its IUPAC name is tert-butyl 2,5-bis[(E)-2-(4-ethenylphenyl)ethenyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5-bis[(E)-2-(4-ethenylphenyl)ethenyl]pyrrole-1-carboxylate
PubChem CID15375062
Molecular FormulaC29H29NO2
Molecular Weight423.56 g/mol
Exact Mass423.22
IUPAC Nametert-butyl 2,5-bis[(E)-2-(4-ethenylphenyl)ethenyl]pyrrole-1-carboxylate
SMILESC=Cc1ccc(/C=C/c2ccc(/C=C/c3ccc(C=C)cc3)n2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H29NO2/c1-6-22-8-12-24(13-9-22)16-18-26-20-21-27(30(26)28(31)32-29(3,4)5)19-17-25-14-10-23(7-2)11-15-25/h6-21H,1-2H2,3-5H3/b18-16+,19-17+
InChIKeyQERSZIJMESWAIU-YWNVXTCZSA-N
XLogP7.90
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-bis[(E)-2-(4-ethenylphenyl)ethenyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2,5-bis[(E)-2-(4-ethenylphenyl)ethenyl]pyrrole-1-carboxylate (CID 15375062) is tert-butyl 2,5-bis[(E)-2-(4-ethenylphenyl)ethenyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2,5-bis[(E)-2-(4-ethenylphenyl)ethenyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2,5-bis[(E)-2-(4-ethenylphenyl)ethenyl]pyrrole-1-carboxylate is C=Cc1ccc(/C=C/c2ccc(/C=C/c3ccc(C=C)cc3)n2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2,5-bis[(E)-2-(4-ethenylphenyl)ethenyl]pyrrole-1-carboxylate?
The InChIKey is QERSZIJMESWAIU-YWNVXTCZSA-N. The full InChI is InChI=1S/C29H29NO2/c1-6-22-8-12-24(13-9-22)16-18-26-20-21-27(30(26)28(31)32-29(3,4)5)19-17-25-14-10-23(7-2)11-15-25/h6-21H,1-2H2,3-5H3/b18-16+,19-17+.
What are the key properties of tert-butyl 2,5-bis[(E)-2-(4-ethenylphenyl)ethenyl]pyrrole-1-carboxylate?
tert-butyl 2,5-bis[(E)-2-(4-ethenylphenyl)ethenyl]pyrrole-1-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-bis[(E)-2-(4-ethenylphenyl)ethenyl]pyrrole-1-carboxylate is sourced from PubChem (CID 15375062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).