ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate

C16H19NO2 — CID 57452877

IUPACethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(CCc2ccc(C)cc2)c[nH]1
InChIInChI=1S/C16H19NO2/c1-3-19-16(18)15-10-14(11-17-15)9-8-13-6-4-12(2)5-7-13/h4-7,10-11,17H,3,8-9H2,1-2H3
InChIKeyULYRKOLZHFIFND-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.29
Rot. Bonds5

About ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate

ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate (PubChem CID 57452877) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate
PubChem CID57452877
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Nameethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(CCc2ccc(C)cc2)c[nH]1
InChIInChI=1S/C16H19NO2/c1-3-19-16(18)15-10-14(11-17-15)9-8-13-6-4-12(2)5-7-13/h4-7,10-11,17H,3,8-9H2,1-2H3
InChIKeyULYRKOLZHFIFND-UHFFFAOYSA-N
XLogP3.29
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate (CID 57452877) is ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(CCc2ccc(C)cc2)c[nH]1.
What is the InChIKey of ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate?
The InChIKey is ULYRKOLZHFIFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-19-16(18)15-10-14(11-17-15)9-8-13-6-4-12(2)5-7-13/h4-7,10-11,17H,3,8-9H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate?
ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 57452877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).