[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-methoxyphenyl)acetate

C15H15NO4 — CID 3516701

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C15H15NO4/c1-19-12-6-4-11(5-7-12)9-15(18)20-10-14(17)13-3-2-8-16-13/h2-8,16H,9-10H2,1H3
InChIKeyXOTOIKCJSGSZBX-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.99
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-methoxyphenyl)acetate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-methoxyphenyl)acetate (PubChem CID 3516701) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-methoxyphenyl)acetate
PubChem CID3516701
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C15H15NO4/c1-19-12-6-4-11(5-7-12)9-15(18)20-10-14(17)13-3-2-8-16-13/h2-8,16H,9-10H2,1H3
InChIKeyXOTOIKCJSGSZBX-UHFFFAOYSA-N
XLogP1.99
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-methoxyphenyl)acetate (CID 3516701) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)c2ccc[nH]2)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-methoxyphenyl)acetate?
The InChIKey is XOTOIKCJSGSZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-19-12-6-4-11(5-7-12)9-15(18)20-10-14(17)13-3-2-8-16-13/h2-8,16H,9-10H2,1H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-methoxyphenyl)acetate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-methoxyphenyl)acetate has a molecular weight of 273.29 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 3516701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).