1-benzoyl-5,5-diethoxy-4-methylpyrrol-2-one

C16H19NO4 — CID 101230012

IUPAC1-benzoyl-5,5-diethoxy-4-methylpyrrol-2-one
SMILESCCOC1(OCC)C(C)=CC(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C16H19NO4/c1-4-20-16(21-5-2)12(3)11-14(18)17(16)15(19)13-9-7-6-8-10-13/h6-11H,4-5H2,1-3H3
InChIKeyAYFNTGVAZCTHBL-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.34
Rot. Bonds5

About 1-benzoyl-5,5-diethoxy-4-methylpyrrol-2-one

1-benzoyl-5,5-diethoxy-4-methylpyrrol-2-one (PubChem CID 101230012) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-benzoyl-5,5-diethoxy-4-methylpyrrol-2-one.

Molecular Properties

Compound Name1-benzoyl-5,5-diethoxy-4-methylpyrrol-2-one
PubChem CID101230012
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name1-benzoyl-5,5-diethoxy-4-methylpyrrol-2-one
SMILESCCOC1(OCC)C(C)=CC(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C16H19NO4/c1-4-20-16(21-5-2)12(3)11-14(18)17(16)15(19)13-9-7-6-8-10-13/h6-11H,4-5H2,1-3H3
InChIKeyAYFNTGVAZCTHBL-UHFFFAOYSA-N
XLogP2.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-5,5-diethoxy-4-methylpyrrol-2-one?
The IUPAC name of 1-benzoyl-5,5-diethoxy-4-methylpyrrol-2-one (CID 101230012) is 1-benzoyl-5,5-diethoxy-4-methylpyrrol-2-one.
What is the SMILES notation for 1-benzoyl-5,5-diethoxy-4-methylpyrrol-2-one?
The canonical SMILES for 1-benzoyl-5,5-diethoxy-4-methylpyrrol-2-one is CCOC1(OCC)C(C)=CC(=O)N1C(=O)c1ccccc1.
What is the InChIKey of 1-benzoyl-5,5-diethoxy-4-methylpyrrol-2-one?
The InChIKey is AYFNTGVAZCTHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-4-20-16(21-5-2)12(3)11-14(18)17(16)15(19)13-9-7-6-8-10-13/h6-11H,4-5H2,1-3H3.
What are the key properties of 1-benzoyl-5,5-diethoxy-4-methylpyrrol-2-one?
1-benzoyl-5,5-diethoxy-4-methylpyrrol-2-one has a molecular weight of 289.33 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-5,5-diethoxy-4-methylpyrrol-2-one is sourced from PubChem (CID 101230012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).