ethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate

C20H19NO2 — CID 2742174

IUPACethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/C20H19NO2/c1-3-23-20(22)18-14-19(16-10-6-4-7-11-16)21(15(18)2)17-12-8-5-9-13-17/h4-14H,3H2,1-2H3
InChIKeyYHEGUULWFOVVRG-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.63
Rot. Bonds4

About ethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate

ethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate (PubChem CID 2742174) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is ethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate
PubChem CID2742174
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Nameethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/C20H19NO2/c1-3-23-20(22)18-14-19(16-10-6-4-7-11-16)21(15(18)2)17-12-8-5-9-13-17/h4-14H,3H2,1-2H3
InChIKeyYHEGUULWFOVVRG-UHFFFAOYSA-N
XLogP4.63
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate (CID 2742174) is ethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1C.
What is the InChIKey of ethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate?
The InChIKey is YHEGUULWFOVVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-3-23-20(22)18-14-19(16-10-6-4-7-11-16)21(15(18)2)17-12-8-5-9-13-17/h4-14H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate?
ethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 4.63, 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-diphenylpyrrole-3-carboxylate is sourced from PubChem (CID 2742174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).