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

C38H34N2O4 — CID 139184529

IUPACmethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1C.COC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/2C19H17NO2/c2*1-14-17(19(21)22-2)13-18(15-9-5-3-6-10-15)20(14)16-11-7-4-8-12-16/h2*3-13H,1-2H3
InChIKeyAJDHTCCXHNWLCY-UHFFFAOYSA-N
MW582.70 g/mol
LogP8.48
Rot. Bonds6

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

methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate (PubChem CID 139184529) has the molecular formula C38H34N2O4 and a molecular weight of 582.70 g/mol. Its IUPAC name is methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate
PubChem CID139184529
Molecular FormulaC38H34N2O4
Molecular Weight582.70 g/mol
Exact Mass582.25
IUPAC Namemethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1C.COC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/2C19H17NO2/c2*1-14-17(19(21)22-2)13-18(15-9-5-3-6-10-15)20(14)16-11-7-4-8-12-16/h2*3-13H,1-2H3
InChIKeyAJDHTCCXHNWLCY-UHFFFAOYSA-N
XLogP8.48
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate (CID 139184529) is methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate is COC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1C.COC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1C.
What is the InChIKey of methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate?
The InChIKey is AJDHTCCXHNWLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H17NO2/c2*1-14-17(19(21)22-2)13-18(15-9-5-3-6-10-15)20(14)16-11-7-4-8-12-16/h2*3-13H,1-2H3.
What are the key properties of methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate?
methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate has a molecular weight of 582.70 g/mol, XLogP of 8.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate is sourced from PubChem (CID 139184529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).