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

C14H13NO4 — CID 5200704

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C14H13NO4/c1-18-11-6-4-10(5-7-11)14(17)19-9-13(16)12-3-2-8-15-12/h2-8,15H,9H2,1H3
InChIKeyRKMQKBKWQXBPQO-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.06
Rot. Bonds5

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

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methoxybenzoate (PubChem CID 5200704) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methoxybenzoate
PubChem CID5200704
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C14H13NO4/c1-18-11-6-4-10(5-7-11)14(17)19-9-13(16)12-3-2-8-15-12/h2-8,15H,9H2,1H3
InChIKeyRKMQKBKWQXBPQO-UHFFFAOYSA-N
XLogP2.06
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.06
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] 4-methoxybenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methoxybenzoate (CID 5200704) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methoxybenzoate?
The InChIKey is RKMQKBKWQXBPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-18-11-6-4-10(5-7-11)14(17)19-9-13(16)12-3-2-8-15-12/h2-8,15H,9H2,1H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methoxybenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methoxybenzoate has a molecular weight of 259.26 g/mol, XLogP of 2.06, 5 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] 4-methoxybenzoate is sourced from PubChem (CID 5200704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).