1-[[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-one

C21H21NO2 — CID 56925025

IUPAC1-[[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1ccc(C#Cc2ccc(CN3CCCC3=O)cc2)cc1
InChIInChI=1S/C21H21NO2/c1-2-24-20-13-11-18(12-14-20)6-5-17-7-9-19(10-8-17)16-22-15-3-4-21(22)23/h7-14H,2-4,15-16H2,1H3
InChIKeyAYYNWHHMERXEGR-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.61
Rot. Bonds4

About 1-[[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-one

1-[[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 56925025) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-one
PubChem CID56925025
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name1-[[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1ccc(C#Cc2ccc(CN3CCCC3=O)cc2)cc1
InChIInChI=1S/C21H21NO2/c1-2-24-20-13-11-18(12-14-20)6-5-17-7-9-19(10-8-17)16-22-15-3-4-21(22)23/h7-14H,2-4,15-16H2,1H3
InChIKeyAYYNWHHMERXEGR-UHFFFAOYSA-N
XLogP3.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-one (CID 56925025) is 1-[[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-one is CCOc1ccc(C#Cc2ccc(CN3CCCC3=O)cc2)cc1.
What is the InChIKey of 1-[[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is AYYNWHHMERXEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-2-24-20-13-11-18(12-14-20)6-5-17-7-9-19(10-8-17)16-22-15-3-4-21(22)23/h7-14H,2-4,15-16H2,1H3.
What are the key properties of 1-[[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-one?
1-[[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 319.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 56925025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).