methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate

C19H16FNO2 — CID 102252856

IUPACmethyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C19H16FNO2/c1-13-17(19(22)23-2)12-18(14-6-4-3-5-7-14)21(13)16-10-8-15(20)9-11-16/h3-12H,1-2H3
InChIKeySTMISYJHNWLZKT-UHFFFAOYSA-N
MW309.34 g/mol
LogP4.38
Rot. Bonds3

About methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate

methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 102252856) has the molecular formula C19H16FNO2 and a molecular weight of 309.34 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID102252856
Molecular FormulaC19H16FNO2
Molecular Weight309.34 g/mol
Exact Mass309.12
IUPAC Namemethyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C19H16FNO2/c1-13-17(19(22)23-2)12-18(14-6-4-3-5-7-14)21(13)16-10-8-15(20)9-11-16/h3-12H,1-2H3
InChIKeySTMISYJHNWLZKT-UHFFFAOYSA-N
XLogP4.38
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 54.38
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 methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate (CID 102252856) is methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate is COC(=O)c1cc(-c2ccccc2)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is STMISYJHNWLZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO2/c1-13-17(19(22)23-2)12-18(14-6-4-3-5-7-14)21(13)16-10-8-15(20)9-11-16/h3-12H,1-2H3.
What are the key properties of methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate?
methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 309.34 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 102252856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).