[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate

C17H19NO6 — CID 2546012

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)c2ccc[nH]2)cc(OC)c1OC
InChIInChI=1S/C17H19NO6/c1-21-14-7-11(8-15(22-2)17(14)23-3)9-16(20)24-10-13(19)12-5-4-6-18-12/h4-8,18H,9-10H2,1-3H3
InChIKeyIIJZWSYABDIWTE-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.01
Rot. Bonds8

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 2546012) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID2546012
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)c2ccc[nH]2)cc(OC)c1OC
InChIInChI=1S/C17H19NO6/c1-21-14-7-11(8-15(22-2)17(14)23-3)9-16(20)24-10-13(19)12-5-4-6-18-12/h4-8,18H,9-10H2,1-3H3
InChIKeyIIJZWSYABDIWTE-UHFFFAOYSA-N
XLogP2.01
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 2546012) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)OCC(=O)c2ccc[nH]2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is IIJZWSYABDIWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-21-14-7-11(8-15(22-2)17(14)23-3)9-16(20)24-10-13(19)12-5-4-6-18-12/h4-8,18H,9-10H2,1-3H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 333.34 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 2546012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).