ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate

C16H19NO2 — CID 923127

IUPACethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C16H19NO2/c1-4-19-16(18)11-14-7-9-15(10-8-14)17-12(2)5-6-13(17)3/h5-10H,4,11H2,1-3H3
InChIKeyCSTSZXNCVRLVAZ-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.20
Rot. Bonds4

About ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate

ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate (PubChem CID 923127) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate
PubChem CID923127
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Nameethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C16H19NO2/c1-4-19-16(18)11-14-7-9-15(10-8-14)17-12(2)5-6-13(17)3/h5-10H,4,11H2,1-3H3
InChIKeyCSTSZXNCVRLVAZ-UHFFFAOYSA-N
XLogP3.20
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate (CID 923127) is ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate is CCOC(=O)Cc1ccc(-n2c(C)ccc2C)cc1.
What is the InChIKey of ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate?
The InChIKey is CSTSZXNCVRLVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-4-19-16(18)11-14-7-9-15(10-8-14)17-12(2)5-6-13(17)3/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate?
ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate has a molecular weight of 257.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetate is sourced from PubChem (CID 923127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).