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

C18H19NO2 — CID 12604237

IUPACethyl 1,3,5-trimethyl-4-(2-phenylethynyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C#Cc2ccccc2)c(C)n1C
InChIInChI=1S/C18H19NO2/c1-5-21-18(20)17-13(2)16(14(3)19(17)4)12-11-15-9-7-6-8-10-15/h6-10H,5H2,1-4H3
InChIKeyBCRHNDBIVBCQRL-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.22
Rot. Bonds2

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

ethyl 1,3,5-trimethyl-4-(2-phenylethynyl)pyrrole-2-carboxylate (PubChem CID 12604237) has the molecular formula C18H19NO2 and a molecular weight of 281.35 g/mol. Its IUPAC name is ethyl 1,3,5-trimethyl-4-(2-phenylethynyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,5-trimethyl-4-(2-phenylethynyl)pyrrole-2-carboxylate
PubChem CID12604237
Molecular FormulaC18H19NO2
Molecular Weight281.35 g/mol
Exact Mass281.14
IUPAC Nameethyl 1,3,5-trimethyl-4-(2-phenylethynyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C#Cc2ccccc2)c(C)n1C
InChIInChI=1S/C18H19NO2/c1-5-21-18(20)17-13(2)16(14(3)19(17)4)12-11-15-9-7-6-8-10-15/h6-10H,5H2,1-4H3
InChIKeyBCRHNDBIVBCQRL-UHFFFAOYSA-N
XLogP3.22
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1,2,4-trimethyl-5-(2-phenylethynyl)pyrrole-3-carboxylate
CID 12604240
ethyl 2,5-dimethyl-4-(2-phenylethynyl)-1H-pyrrole-3-carboxylate
CID 12554497
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
ethyl 5-(2-phenylethynyl)thiophene-2-carboxylate
CID 57341771
diethyl 1,5-dimethyl-3-phenylpyrrole-2,4-dicarboxylate
CID 66570713
ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate
CID 143040306
ethyl 4-[(5-ethoxycarbonyl-1,2,4-trimethylpyrrol-3-yl)carbamoylamino]-1,3,5-trimethylpyrrole-2-carboxylate
CID 607270
ethyl 4-[ethyl-(2-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953966
ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate
CID 22104575
ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate
CID 69019512
ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate
CID 132574943

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,5-trimethyl-4-(2-phenylethynyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1,3,5-trimethyl-4-(2-phenylethynyl)pyrrole-2-carboxylate (CID 12604237) is ethyl 1,3,5-trimethyl-4-(2-phenylethynyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1,3,5-trimethyl-4-(2-phenylethynyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1,3,5-trimethyl-4-(2-phenylethynyl)pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C#Cc2ccccc2)c(C)n1C.
What is the InChIKey of ethyl 1,3,5-trimethyl-4-(2-phenylethynyl)pyrrole-2-carboxylate?
The InChIKey is BCRHNDBIVBCQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-5-21-18(20)17-13(2)16(14(3)19(17)4)12-11-15-9-7-6-8-10-15/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 1,3,5-trimethyl-4-(2-phenylethynyl)pyrrole-2-carboxylate?
ethyl 1,3,5-trimethyl-4-(2-phenylethynyl)pyrrole-2-carboxylate has a molecular weight of 281.35 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,5-trimethyl-4-(2-phenylethynyl)pyrrole-2-carboxylate is sourced from PubChem (CID 12604237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).