ethyl 4-fluoro-5-phenyl-1H-pyrrole-2-carboxylate

C13H12FNO2 — CID 14934189

IUPACethyl 4-fluoro-5-phenyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(F)c(-c2ccccc2)[nH]1
InChIInChI=1S/C13H12FNO2/c1-2-17-13(16)11-8-10(14)12(15-11)9-6-4-3-5-7-9/h3-8,15H,2H2,1H3
InChIKeyTUQYVRIWPRPCAV-UHFFFAOYSA-N
MW233.24 g/mol
LogP3.00
Rot. Bonds3

About ethyl 4-fluoro-5-phenyl-1H-pyrrole-2-carboxylate

ethyl 4-fluoro-5-phenyl-1H-pyrrole-2-carboxylate (PubChem CID 14934189) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is ethyl 4-fluoro-5-phenyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-5-phenyl-1H-pyrrole-2-carboxylate
PubChem CID14934189
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Nameethyl 4-fluoro-5-phenyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(F)c(-c2ccccc2)[nH]1
InChIInChI=1S/C13H12FNO2/c1-2-17-13(16)11-8-10(14)12(15-11)9-6-4-3-5-7-9/h3-8,15H,2H2,1H3
InChIKeyTUQYVRIWPRPCAV-UHFFFAOYSA-N
XLogP3.00
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-5-phenyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-5-phenyl-1H-pyrrole-2-carboxylate (CID 14934189) is ethyl 4-fluoro-5-phenyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-5-phenyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-5-phenyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(F)c(-c2ccccc2)[nH]1.
What is the InChIKey of ethyl 4-fluoro-5-phenyl-1H-pyrrole-2-carboxylate?
The InChIKey is TUQYVRIWPRPCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2/c1-2-17-13(16)11-8-10(14)12(15-11)9-6-4-3-5-7-9/h3-8,15H,2H2,1H3.
What are the key properties of ethyl 4-fluoro-5-phenyl-1H-pyrrole-2-carboxylate?
ethyl 4-fluoro-5-phenyl-1H-pyrrole-2-carboxylate has a molecular weight of 233.24 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-5-phenyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 14934189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).