ethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate

C19H16INO2 — CID 102235864

IUPACethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccc(I)cc2)cc1-c1ccccc1
InChIInChI=1S/C19H16INO2/c1-2-23-19(22)18-16(13-6-4-3-5-7-13)12-17(21-18)14-8-10-15(20)11-9-14/h3-12,21H,2H2,1H3
InChIKeyPYADFIUXHXAHGV-UHFFFAOYSA-N
MW417.25 g/mol
LogP5.13
Rot. Bonds4

About ethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate

ethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate (PubChem CID 102235864) has the molecular formula C19H16INO2 and a molecular weight of 417.25 g/mol. Its IUPAC name is ethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate
PubChem CID102235864
Molecular FormulaC19H16INO2
Molecular Weight417.25 g/mol
Exact Mass417.02
IUPAC Nameethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccc(I)cc2)cc1-c1ccccc1
InChIInChI=1S/C19H16INO2/c1-2-23-19(22)18-16(13-6-4-3-5-7-13)12-17(21-18)14-8-10-15(20)11-9-14/h3-12,21H,2H2,1H3
InChIKeyPYADFIUXHXAHGV-UHFFFAOYSA-N
XLogP5.13
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.25
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-5-phenyl-1H-pyrrole-2-carboxylate
CID 164666178
ethyl 5-(2-fluorophenyl)-3-phenyl-1H-pyrrole-2-carboxylate
CID 141297667
ethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate
CID 126601198
bis(3,5-diphenyl-1H-pyrrol-2-yl)methanone
CID 153465332
3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid
CID 70836257
ethyl 3-phenyl-1H-pyrrole-2-carboxylate
CID 11790592
ethyl 3-(3-chloropropylcarbamoylamino)-5-phenyl-1H-pyrrole-2-carboxylate
CID 11348658
ethyl 5-[4-(dimethylamino)phenyl]-2-phenyl-1H-pyrrole-3-carboxylate
CID 170695559
ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 170695775
ethyl 2-cyclopropyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 102028571
ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 135021728
ethyl 3-amino-5-(2-ethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 92715293

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate (CID 102235864) is ethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(-c2ccc(I)cc2)cc1-c1ccccc1.
What is the InChIKey of ethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate?
The InChIKey is PYADFIUXHXAHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16INO2/c1-2-23-19(22)18-16(13-6-4-3-5-7-13)12-17(21-18)14-8-10-15(20)11-9-14/h3-12,21H,2H2,1H3.
What are the key properties of ethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate?
ethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate has a molecular weight of 417.25 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 102235864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).