3-acetyl-5-[4-(dimethylamino)phenyl]oxolan-2-one

C14H17NO3 — CID 82130865

IUPAC3-acetyl-5-[4-(dimethylamino)phenyl]oxolan-2-one
SMILESCC(=O)C1CC(c2ccc(N(C)C)cc2)OC1=O
InChIInChI=1S/C14H17NO3/c1-9(16)12-8-13(18-14(12)17)10-4-6-11(7-5-10)15(2)3/h4-7,12-13H,8H2,1-3H3
InChIKeyDNQXLHOPZWYYAE-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.95
Rot. Bonds3

About 3-acetyl-5-[4-(dimethylamino)phenyl]oxolan-2-one

3-acetyl-5-[4-(dimethylamino)phenyl]oxolan-2-one (PubChem CID 82130865) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-acetyl-5-[4-(dimethylamino)phenyl]oxolan-2-one.

Molecular Properties

Compound Name3-acetyl-5-[4-(dimethylamino)phenyl]oxolan-2-one
PubChem CID82130865
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-acetyl-5-[4-(dimethylamino)phenyl]oxolan-2-one
SMILESCC(=O)C1CC(c2ccc(N(C)C)cc2)OC1=O
InChIInChI=1S/C14H17NO3/c1-9(16)12-8-13(18-14(12)17)10-4-6-11(7-5-10)15(2)3/h4-7,12-13H,8H2,1-3H3
InChIKeyDNQXLHOPZWYYAE-UHFFFAOYSA-N
XLogP1.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-acetyl-5-[4-(dimethylamino)phenyl]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate
CID 10538912
(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydrochromen-4-one
CID 70503591
5-[(3R)-2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 135775172
3-acetyl-5-phenoxyoxolan-2-one
CID 134975629
(3R,5R)-5-(4-bromophenyl)-3-methyloxolan-2-one
CID 125494033
4-[(2S,4R)-4-[[4-(dimethylamino)benzoyl]-ethylamino]oxan-2-yl]-N,N-dimethylbenzamide
CID 110130622
1-[5-[4-(dimethylamino)phenyl]cyclopenten-1-yl]ethanone
CID 45102172
N-[(1S,2R,3S,4R)-3-[4-(dimethylamino)phenyl]-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11173330
3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 3141352
5-[(2R)-2-[4-(dimethylamino)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136917263
(2R,5S)-5-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-(hydroxymethyl)oxolan-3-ol
CID 89244579
methyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 689403

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-[4-(dimethylamino)phenyl]oxolan-2-one?
The IUPAC name of 3-acetyl-5-[4-(dimethylamino)phenyl]oxolan-2-one (CID 82130865) is 3-acetyl-5-[4-(dimethylamino)phenyl]oxolan-2-one.
What is the SMILES notation for 3-acetyl-5-[4-(dimethylamino)phenyl]oxolan-2-one?
The canonical SMILES for 3-acetyl-5-[4-(dimethylamino)phenyl]oxolan-2-one is CC(=O)C1CC(c2ccc(N(C)C)cc2)OC1=O.
What is the InChIKey of 3-acetyl-5-[4-(dimethylamino)phenyl]oxolan-2-one?
The InChIKey is DNQXLHOPZWYYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(16)12-8-13(18-14(12)17)10-4-6-11(7-5-10)15(2)3/h4-7,12-13H,8H2,1-3H3.
What are the key properties of 3-acetyl-5-[4-(dimethylamino)phenyl]oxolan-2-one?
3-acetyl-5-[4-(dimethylamino)phenyl]oxolan-2-one has a molecular weight of 247.29 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-[4-(dimethylamino)phenyl]oxolan-2-one is sourced from PubChem (CID 82130865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).