ethyl 4-pyrrol-1-ylbenzoate

C13H13NO2 — CID 2736468

IUPACethyl 4-pyrrol-1-ylbenzoate
SMILESCCOC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C13H13NO2/c1-2-16-13(15)11-5-7-12(8-6-11)14-9-3-4-10-14/h3-10H,2H2,1H3
InChIKeyFOELSWUYONNGSV-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.65
Rot. Bonds3

About ethyl 4-pyrrol-1-ylbenzoate

ethyl 4-pyrrol-1-ylbenzoate (PubChem CID 2736468) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl 4-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Nameethyl 4-pyrrol-1-ylbenzoate
PubChem CID2736468
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Nameethyl 4-pyrrol-1-ylbenzoate
SMILESCCOC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C13H13NO2/c1-2-16-13(15)11-5-7-12(8-6-11)14-9-3-4-10-14/h3-10H,2H2,1H3
InChIKeyFOELSWUYONNGSV-UHFFFAOYSA-N
XLogP2.65
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 18197217
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrol-1-ylbenzoate
CID 40556660
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
CID 158970570
CID 158970570
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-aminobenzoate
CID 2337
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethyl (2S)-2-amino-3-(4-pyrrol-1-ylphenyl)propanoate
CID 91576121
ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate
CID 18923354
ethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate
CID 90957910

Frequently Asked Questions

What is the IUPAC name of ethyl 4-pyrrol-1-ylbenzoate?
The IUPAC name of ethyl 4-pyrrol-1-ylbenzoate (CID 2736468) is ethyl 4-pyrrol-1-ylbenzoate.
What is the SMILES notation for ethyl 4-pyrrol-1-ylbenzoate?
The canonical SMILES for ethyl 4-pyrrol-1-ylbenzoate is CCOC(=O)c1ccc(-n2cccc2)cc1.
What is the InChIKey of ethyl 4-pyrrol-1-ylbenzoate?
The InChIKey is FOELSWUYONNGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-16-13(15)11-5-7-12(8-6-11)14-9-3-4-10-14/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-pyrrol-1-ylbenzoate?
ethyl 4-pyrrol-1-ylbenzoate has a molecular weight of 215.25 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-pyrrol-1-ylbenzoate is sourced from PubChem (CID 2736468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).