ethyl 5-(4-fluorophenyl)-1-(4-iodophenyl)pyrrole-3-carboxylate

C19H15FINO2 — CID 162661198

IUPACethyl 5-(4-fluorophenyl)-1-(4-iodophenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(I)cc2)c1
InChIInChI=1S/C19H15FINO2/c1-2-24-19(23)14-11-18(13-3-5-15(20)6-4-13)22(12-14)17-9-7-16(21)8-10-17/h3-12H,2H2,1H3
InChIKeyOGSXVTKQHZZMNN-UHFFFAOYSA-N
MW435.24 g/mol
LogP5.06
Rot. Bonds4

About ethyl 5-(4-fluorophenyl)-1-(4-iodophenyl)pyrrole-3-carboxylate

ethyl 5-(4-fluorophenyl)-1-(4-iodophenyl)pyrrole-3-carboxylate (PubChem CID 162661198) has the molecular formula C19H15FINO2 and a molecular weight of 435.24 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-1-(4-iodophenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-1-(4-iodophenyl)pyrrole-3-carboxylate
PubChem CID162661198
Molecular FormulaC19H15FINO2
Molecular Weight435.24 g/mol
Exact Mass435.01
IUPAC Nameethyl 5-(4-fluorophenyl)-1-(4-iodophenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(I)cc2)c1
InChIInChI=1S/C19H15FINO2/c1-2-24-19(23)14-11-18(13-3-5-15(20)6-4-13)22(12-14)17-9-7-16(21)8-10-17/h3-12H,2H2,1H3
InChIKeyOGSXVTKQHZZMNN-UHFFFAOYSA-N
XLogP5.06
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.24
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-1-(4-iodophenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-1-(4-iodophenyl)pyrrole-3-carboxylate (CID 162661198) is ethyl 5-(4-fluorophenyl)-1-(4-iodophenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-1-(4-iodophenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-1-(4-iodophenyl)pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(I)cc2)c1.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-1-(4-iodophenyl)pyrrole-3-carboxylate?
The InChIKey is OGSXVTKQHZZMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FINO2/c1-2-24-19(23)14-11-18(13-3-5-15(20)6-4-13)22(12-14)17-9-7-16(21)8-10-17/h3-12H,2H2,1H3.
What are the key properties of ethyl 5-(4-fluorophenyl)-1-(4-iodophenyl)pyrrole-3-carboxylate?
ethyl 5-(4-fluorophenyl)-1-(4-iodophenyl)pyrrole-3-carboxylate has a molecular weight of 435.24 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-1-(4-iodophenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 162661198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).