[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate

C16H17NO5 — CID 7558612

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2ccc[nH]2)ccc1OC
InChIInChI=1S/C16H17NO5/c1-3-21-15-9-11(6-7-14(15)20-2)16(19)22-10-13(18)12-5-4-8-17-12/h4-9,17H,3,10H2,1-2H3
InChIKeyNLJVJDFISAXSTG-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.46
Rot. Bonds7

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate (PubChem CID 7558612) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
PubChem CID7558612
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2ccc[nH]2)ccc1OC
InChIInChI=1S/C16H17NO5/c1-3-21-15-9-11(6-7-14(15)20-2)16(19)22-10-13(18)12-5-4-8-17-12/h4-9,17H,3,10H2,1-2H3
InChIKeyNLJVJDFISAXSTG-UHFFFAOYSA-N
XLogP2.46
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate
CID 3959315
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
ethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7903289
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 8955385
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903294
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 4791084
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-ethoxy-4-methoxybenzoate
CID 9484719
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate
CID 4674121
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7283950
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501210
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 2998346

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate (CID 7558612) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OCC(=O)c2ccc[nH]2)ccc1OC.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate?
The InChIKey is NLJVJDFISAXSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-3-21-15-9-11(6-7-14(15)20-2)16(19)22-10-13(18)12-5-4-8-17-12/h4-9,17H,3,10H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate has a molecular weight of 303.31 g/mol, XLogP of 2.46, 7 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] 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 7558612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).