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

C16H17NO4 — CID 2549895

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C16H17NO4/c1-11(2)21-13-7-5-12(6-8-13)16(19)20-10-15(18)14-4-3-9-17-14/h3-9,11,17H,10H2,1-2H3
InChIKeyYDBDBADTJOBHRF-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.84
Rot. Bonds6

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

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-propan-2-yloxybenzoate (PubChem CID 2549895) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-propan-2-yloxybenzoate
PubChem CID2549895
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C16H17NO4/c1-11(2)21-13-7-5-12(6-8-13)16(19)20-10-15(18)14-4-3-9-17-14/h3-9,11,17H,10H2,1-2H3
InChIKeyYDBDBADTJOBHRF-UHFFFAOYSA-N
XLogP2.84
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.84
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-propan-2-yloxybenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-propan-2-yloxybenzoate (CID 2549895) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-propan-2-yloxybenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-propan-2-yloxybenzoate is CC(C)Oc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-propan-2-yloxybenzoate?
The InChIKey is YDBDBADTJOBHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-11(2)21-13-7-5-12(6-8-13)16(19)20-10-15(18)14-4-3-9-17-14/h3-9,11,17H,10H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-propan-2-yloxybenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-propan-2-yloxybenzoate has a molecular weight of 287.31 g/mol, XLogP of 2.84, 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] 4-propan-2-yloxybenzoate is sourced from PubChem (CID 2549895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).