4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one

C19H17NO2 — CID 168502446

IUPAC4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccccc2OCc2ccccc2)C1
InChIInChI=1S/C19H17NO2/c1-2-15-12-19(21)20(13-15)17-10-6-7-11-18(17)22-14-16-8-4-3-5-9-16/h1,3-11,15H,12-14H2
InChIKeyQLDXOWKEPYYTIA-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.25
Rot. Bonds4

About 4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one

4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one (PubChem CID 168502446) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one
PubChem CID168502446
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccccc2OCc2ccccc2)C1
InChIInChI=1S/C19H17NO2/c1-2-15-12-19(21)20(13-15)17-10-6-7-11-18(17)22-14-16-8-4-3-5-9-16/h1,3-11,15H,12-14H2
InChIKeyQLDXOWKEPYYTIA-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one
CID 168502443
benzyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545638
4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 168502435
1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168500548
3-(2-phenylmethoxyphenyl)imidazolidin-4-one
CID 174547692
4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168502589
1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one
CID 168500963
4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one
CID 168502610
1-(2-ethoxyphenyl)-4-methylpyrrolidin-2-one
CID 129259594
1-(2-ethoxyphenyl)-4-(2-methylbutan-2-yl)pyrrolidin-2-one
CID 137429706
2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168502797
2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid
CID 168502817

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one (CID 168502446) is 4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one is C#CC1CC(=O)N(c2ccccc2OCc2ccccc2)C1.
What is the InChIKey of 4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one?
The InChIKey is QLDXOWKEPYYTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-2-15-12-19(21)20(13-15)17-10-6-7-11-18(17)22-14-16-8-4-3-5-9-16/h1,3-11,15H,12-14H2.
What are the key properties of 4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one?
4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one has a molecular weight of 291.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168502446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).