ethyl 3-(4-fluorophenyl)-5-phenyl-1-propan-2-ylpyrrole-2-carboxylate

C22H22FNO2 — CID 14770458

IUPACethyl 3-(4-fluorophenyl)-5-phenyl-1-propan-2-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)cc(-c2ccccc2)n1C(C)C
InChIInChI=1S/C22H22FNO2/c1-4-26-22(25)21-19(16-10-12-18(23)13-11-16)14-20(24(21)15(2)3)17-8-6-5-7-9-17/h5-15H,4H2,1-3H3
InChIKeyGRGHQFBXDRFECX-UHFFFAOYSA-N
MW351.42 g/mol
LogP5.72
Rot. Bonds5

About ethyl 3-(4-fluorophenyl)-5-phenyl-1-propan-2-ylpyrrole-2-carboxylate

ethyl 3-(4-fluorophenyl)-5-phenyl-1-propan-2-ylpyrrole-2-carboxylate (PubChem CID 14770458) has the molecular formula C22H22FNO2 and a molecular weight of 351.42 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-5-phenyl-1-propan-2-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-5-phenyl-1-propan-2-ylpyrrole-2-carboxylate
PubChem CID14770458
Molecular FormulaC22H22FNO2
Molecular Weight351.42 g/mol
Exact Mass351.16
IUPAC Nameethyl 3-(4-fluorophenyl)-5-phenyl-1-propan-2-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)cc(-c2ccccc2)n1C(C)C
InChIInChI=1S/C22H22FNO2/c1-4-26-22(25)21-19(16-10-12-18(23)13-11-16)14-20(24(21)15(2)3)17-8-6-5-7-9-17/h5-15H,4H2,1-3H3
InChIKeyGRGHQFBXDRFECX-UHFFFAOYSA-N
XLogP5.72
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.42
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-5-phenyl-1-propan-2-ylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-5-phenyl-1-propan-2-ylpyrrole-2-carboxylate (CID 14770458) is ethyl 3-(4-fluorophenyl)-5-phenyl-1-propan-2-ylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-5-phenyl-1-propan-2-ylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-5-phenyl-1-propan-2-ylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)cc(-c2ccccc2)n1C(C)C.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-5-phenyl-1-propan-2-ylpyrrole-2-carboxylate?
The InChIKey is GRGHQFBXDRFECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO2/c1-4-26-22(25)21-19(16-10-12-18(23)13-11-16)14-20(24(21)15(2)3)17-8-6-5-7-9-17/h5-15H,4H2,1-3H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-5-phenyl-1-propan-2-ylpyrrole-2-carboxylate?
ethyl 3-(4-fluorophenyl)-5-phenyl-1-propan-2-ylpyrrole-2-carboxylate has a molecular weight of 351.42 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-5-phenyl-1-propan-2-ylpyrrole-2-carboxylate is sourced from PubChem (CID 14770458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).