ethyl 2-methyl-1,5-diphenyl-4-(2-phenylethynyl)pyrrole-3-carboxylate

C28H23NO2 — CID 122376233

IUPACethyl 2-methyl-1,5-diphenyl-4-(2-phenylethynyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C#Cc2ccccc2)c(-c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/C28H23NO2/c1-3-31-28(30)26-21(2)29(24-17-11-6-12-18-24)27(23-15-9-5-10-16-23)25(26)20-19-22-13-7-4-8-14-22/h4-18H,3H2,1-2H3
InChIKeyQGIKJWIWJGNKPJ-UHFFFAOYSA-N
MW405.50 g/mol
LogP6.03
Rot. Bonds4

About ethyl 2-methyl-1,5-diphenyl-4-(2-phenylethynyl)pyrrole-3-carboxylate

ethyl 2-methyl-1,5-diphenyl-4-(2-phenylethynyl)pyrrole-3-carboxylate (PubChem CID 122376233) has the molecular formula C28H23NO2 and a molecular weight of 405.50 g/mol. Its IUPAC name is ethyl 2-methyl-1,5-diphenyl-4-(2-phenylethynyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1,5-diphenyl-4-(2-phenylethynyl)pyrrole-3-carboxylate
PubChem CID122376233
Molecular FormulaC28H23NO2
Molecular Weight405.50 g/mol
Exact Mass405.17
IUPAC Nameethyl 2-methyl-1,5-diphenyl-4-(2-phenylethynyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C#Cc2ccccc2)c(-c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/C28H23NO2/c1-3-31-28(30)26-21(2)29(24-17-11-6-12-18-24)27(23-15-9-5-10-16-23)25(26)20-19-22-13-7-4-8-14-22/h4-18H,3H2,1-2H3
InChIKeyQGIKJWIWJGNKPJ-UHFFFAOYSA-N
XLogP6.03
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1,5-diphenyl-4-(2-phenylethynyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1,5-diphenyl-4-(2-phenylethynyl)pyrrole-3-carboxylate (CID 122376233) is ethyl 2-methyl-1,5-diphenyl-4-(2-phenylethynyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1,5-diphenyl-4-(2-phenylethynyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1,5-diphenyl-4-(2-phenylethynyl)pyrrole-3-carboxylate is CCOC(=O)c1c(C#Cc2ccccc2)c(-c2ccccc2)n(-c2ccccc2)c1C.
What is the InChIKey of ethyl 2-methyl-1,5-diphenyl-4-(2-phenylethynyl)pyrrole-3-carboxylate?
The InChIKey is QGIKJWIWJGNKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO2/c1-3-31-28(30)26-21(2)29(24-17-11-6-12-18-24)27(23-15-9-5-10-16-23)25(26)20-19-22-13-7-4-8-14-22/h4-18H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-1,5-diphenyl-4-(2-phenylethynyl)pyrrole-3-carboxylate?
ethyl 2-methyl-1,5-diphenyl-4-(2-phenylethynyl)pyrrole-3-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1,5-diphenyl-4-(2-phenylethynyl)pyrrole-3-carboxylate is sourced from PubChem (CID 122376233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).