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

C17H17NO2 — CID 12554497

IUPACethyl 2,5-dimethyl-4-(2-phenylethynyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C#Cc1ccccc1
InChIInChI=1S/C17H17NO2/c1-4-20-17(19)16-13(3)18-12(2)15(16)11-10-14-8-6-5-7-9-14/h5-9,18H,4H2,1-3H3
InChIKeyACNJCEFHPXMTDX-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.21
Rot. Bonds2

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

ethyl 2,5-dimethyl-4-(2-phenylethynyl)-1H-pyrrole-3-carboxylate (PubChem CID 12554497) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-(2-phenylethynyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-(2-phenylethynyl)-1H-pyrrole-3-carboxylate
PubChem CID12554497
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Nameethyl 2,5-dimethyl-4-(2-phenylethynyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C#Cc1ccccc1
InChIInChI=1S/C17H17NO2/c1-4-20-17(19)16-13(3)18-12(2)15(16)11-10-14-8-6-5-7-9-14/h5-9,18H,4H2,1-3H3
InChIKeyACNJCEFHPXMTDX-UHFFFAOYSA-N
XLogP3.21
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2-phenylethynyl)thiophene-2-carboxylate
CID 57341771
ethyl 1,3,5-trimethyl-4-(2-phenylethynyl)pyrrole-2-carboxylate
CID 12604237
ethyl 1,2,4-trimethyl-5-(2-phenylethynyl)pyrrole-3-carboxylate
CID 12604240
ethyl 4-(2-benzoyloxyacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7514865
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 86237031
ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 12677994
diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101024758
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435
ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 15398787
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate
CID 22104575

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-(2-phenylethynyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-(2-phenylethynyl)-1H-pyrrole-3-carboxylate (CID 12554497) is ethyl 2,5-dimethyl-4-(2-phenylethynyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-(2-phenylethynyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-(2-phenylethynyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C#Cc1ccccc1.
What is the InChIKey of ethyl 2,5-dimethyl-4-(2-phenylethynyl)-1H-pyrrole-3-carboxylate?
The InChIKey is ACNJCEFHPXMTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-4-20-17(19)16-13(3)18-12(2)15(16)11-10-14-8-6-5-7-9-14/h5-9,18H,4H2,1-3H3.
What are the key properties of ethyl 2,5-dimethyl-4-(2-phenylethynyl)-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-(2-phenylethynyl)-1H-pyrrole-3-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-(2-phenylethynyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 12554497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).