3-acetyl-4,5-dimethyl-5-(2-phenylethoxy)-1H-pyrrol-2-one

C16H19NO3 — CID 10802225

IUPAC3-acetyl-4,5-dimethyl-5-(2-phenylethoxy)-1H-pyrrol-2-one
SMILESCC(=O)C1=C(C)C(C)(OCCc2ccccc2)NC1=O
InChIInChI=1S/C16H19NO3/c1-11-14(12(2)18)15(19)17-16(11,3)20-10-9-13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3,(H,17,19)
InChIKeyAWHRFAJWQNYEDR-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.00
Rot. Bonds5

About 3-acetyl-4,5-dimethyl-5-(2-phenylethoxy)-1H-pyrrol-2-one

3-acetyl-4,5-dimethyl-5-(2-phenylethoxy)-1H-pyrrol-2-one (PubChem CID 10802225) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-acetyl-4,5-dimethyl-5-(2-phenylethoxy)-1H-pyrrol-2-one.

Molecular Properties

Compound Name3-acetyl-4,5-dimethyl-5-(2-phenylethoxy)-1H-pyrrol-2-one
PubChem CID10802225
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-acetyl-4,5-dimethyl-5-(2-phenylethoxy)-1H-pyrrol-2-one
SMILESCC(=O)C1=C(C)C(C)(OCCc2ccccc2)NC1=O
InChIInChI=1S/C16H19NO3/c1-11-14(12(2)18)15(19)17-16(11,3)20-10-9-13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3,(H,17,19)
InChIKeyAWHRFAJWQNYEDR-UHFFFAOYSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4,5-dimethyl-5-(2-phenylethoxy)-1H-pyrrol-2-one?
The IUPAC name of 3-acetyl-4,5-dimethyl-5-(2-phenylethoxy)-1H-pyrrol-2-one (CID 10802225) is 3-acetyl-4,5-dimethyl-5-(2-phenylethoxy)-1H-pyrrol-2-one.
What is the SMILES notation for 3-acetyl-4,5-dimethyl-5-(2-phenylethoxy)-1H-pyrrol-2-one?
The canonical SMILES for 3-acetyl-4,5-dimethyl-5-(2-phenylethoxy)-1H-pyrrol-2-one is CC(=O)C1=C(C)C(C)(OCCc2ccccc2)NC1=O.
What is the InChIKey of 3-acetyl-4,5-dimethyl-5-(2-phenylethoxy)-1H-pyrrol-2-one?
The InChIKey is AWHRFAJWQNYEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-14(12(2)18)15(19)17-16(11,3)20-10-9-13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3,(H,17,19).
What are the key properties of 3-acetyl-4,5-dimethyl-5-(2-phenylethoxy)-1H-pyrrol-2-one?
3-acetyl-4,5-dimethyl-5-(2-phenylethoxy)-1H-pyrrol-2-one has a molecular weight of 273.33 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4,5-dimethyl-5-(2-phenylethoxy)-1H-pyrrol-2-one is sourced from PubChem (CID 10802225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).