4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one

C19H17NO — CID 168501804

IUPAC4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2cccc(-c3ccccc3)c2)C1
InChIInChI=1S/C19H17NO/c1-2-15-12-19(21)20(13-15)14-16-7-6-10-18(11-16)17-8-4-3-5-9-17/h1,3-11,15H,12-14H2
InChIKeyWNKZSUFLVMDWMR-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.34
Rot. Bonds3

About 4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one

4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one (PubChem CID 168501804) has the molecular formula C19H17NO and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one
PubChem CID168501804
Molecular FormulaC19H17NO
Molecular Weight275.35 g/mol
Exact Mass275.13
IUPAC Name4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2cccc(-c3ccccc3)c2)C1
InChIInChI=1S/C19H17NO/c1-2-15-12-19(21)20(13-15)14-16-7-6-10-18(11-16)17-8-4-3-5-9-17/h1,3-11,15H,12-14H2
InChIKeyWNKZSUFLVMDWMR-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(difluoromethoxy)phenyl]methyl]-4-ethynylpyrrolidin-2-one
CID 168501837
1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501848
1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501805
4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 168501757
4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one
CID 168501821
4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 168501779
4-ethynyl-1-(2-phenylmethoxyethyl)pyrrolidin-2-one
CID 168501625
4-ethynyl-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 168501874
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one
CID 168501746
4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 168500974
4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one
CID 168501809
1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501653

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one (CID 168501804) is 4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one is C#CC1CC(=O)N(Cc2cccc(-c3ccccc3)c2)C1.
What is the InChIKey of 4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is WNKZSUFLVMDWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO/c1-2-15-12-19(21)20(13-15)14-16-7-6-10-18(11-16)17-8-4-3-5-9-17/h1,3-11,15H,12-14H2.
What are the key properties of 4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one?
4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 275.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168501804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).