ethyl 4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C21H20FNO2 — CID 14369138

IUPACethyl 4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(C)n(-c2ccccc2)c1C
InChIInChI=1S/C21H20FNO2/c1-4-25-21(24)20-15(3)23(18-8-6-5-7-9-18)14(2)19(20)16-10-12-17(22)13-11-16/h5-13H,4H2,1-3H3
InChIKeyLTENALLYZPSNRE-UHFFFAOYSA-N
MW337.39 g/mol
LogP5.08
Rot. Bonds4

About ethyl 4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxylate

ethyl 4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 14369138) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID14369138
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Nameethyl 4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(C)n(-c2ccccc2)c1C
InChIInChI=1S/C21H20FNO2/c1-4-25-21(24)20-15(3)23(18-8-6-5-7-9-18)14(2)19(20)16-10-12-17(22)13-11-16/h5-13H,4H2,1-3H3
InChIKeyLTENALLYZPSNRE-UHFFFAOYSA-N
XLogP5.08
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.39
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 14369138) is ethyl 4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)c(C)n(-c2ccccc2)c1C.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is LTENALLYZPSNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2/c1-4-25-21(24)20-15(3)23(18-8-6-5-7-9-18)14(2)19(20)16-10-12-17(22)13-11-16/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
ethyl 4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 337.39 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 14369138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).