[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethoxybenzoate

C15H15NO5 — CID 3656970

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc[nH]2)c(OC)c1
InChIInChI=1S/C15H15NO5/c1-19-10-5-6-11(14(8-10)20-2)15(18)21-9-13(17)12-4-3-7-16-12/h3-8,16H,9H2,1-2H3
InChIKeySIXYWSIBNPFFBI-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.07
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethoxybenzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethoxybenzoate (PubChem CID 3656970) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethoxybenzoate
PubChem CID3656970
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc[nH]2)c(OC)c1
InChIInChI=1S/C15H15NO5/c1-19-10-5-6-11(14(8-10)20-2)15(18)21-9-13(17)12-4-3-7-16-12/h3-8,16H,9H2,1-2H3
InChIKeySIXYWSIBNPFFBI-UHFFFAOYSA-N
XLogP2.07
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethoxybenzoate (CID 3656970) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)c2ccc[nH]2)c(OC)c1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethoxybenzoate?
The InChIKey is SIXYWSIBNPFFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-19-10-5-6-11(14(8-10)20-2)15(18)21-9-13(17)12-4-3-7-16-12/h3-8,16H,9H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethoxybenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethoxybenzoate has a molecular weight of 289.29 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 3656970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).