3-acetyl-4,5-dimethyl-5-phenylmethoxy-1H-pyrrol-2-one

C15H17NO3 — CID 10635017

IUPAC3-acetyl-4,5-dimethyl-5-phenylmethoxy-1H-pyrrol-2-one
SMILESCC(=O)C1=C(C)C(C)(OCc2ccccc2)NC1=O
InChIInChI=1S/C15H17NO3/c1-10-13(11(2)17)14(18)16-15(10,3)19-9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,16,18)
InChIKeyHBIIGWCVDZBHOZ-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.95
Rot. Bonds4

About 3-acetyl-4,5-dimethyl-5-phenylmethoxy-1H-pyrrol-2-one

3-acetyl-4,5-dimethyl-5-phenylmethoxy-1H-pyrrol-2-one (PubChem CID 10635017) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-acetyl-4,5-dimethyl-5-phenylmethoxy-1H-pyrrol-2-one.

Molecular Properties

Compound Name3-acetyl-4,5-dimethyl-5-phenylmethoxy-1H-pyrrol-2-one
PubChem CID10635017
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name3-acetyl-4,5-dimethyl-5-phenylmethoxy-1H-pyrrol-2-one
SMILESCC(=O)C1=C(C)C(C)(OCc2ccccc2)NC1=O
InChIInChI=1S/C15H17NO3/c1-10-13(11(2)17)14(18)16-15(10,3)19-9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,16,18)
InChIKeyHBIIGWCVDZBHOZ-UHFFFAOYSA-N
XLogP1.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.95
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-phenylmethoxy-1H-pyrrol-2-one?
The IUPAC name of 3-acetyl-4,5-dimethyl-5-phenylmethoxy-1H-pyrrol-2-one (CID 10635017) is 3-acetyl-4,5-dimethyl-5-phenylmethoxy-1H-pyrrol-2-one.
What is the SMILES notation for 3-acetyl-4,5-dimethyl-5-phenylmethoxy-1H-pyrrol-2-one?
The canonical SMILES for 3-acetyl-4,5-dimethyl-5-phenylmethoxy-1H-pyrrol-2-one is CC(=O)C1=C(C)C(C)(OCc2ccccc2)NC1=O.
What is the InChIKey of 3-acetyl-4,5-dimethyl-5-phenylmethoxy-1H-pyrrol-2-one?
The InChIKey is HBIIGWCVDZBHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10-13(11(2)17)14(18)16-15(10,3)19-9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,16,18).
What are the key properties of 3-acetyl-4,5-dimethyl-5-phenylmethoxy-1H-pyrrol-2-one?
3-acetyl-4,5-dimethyl-5-phenylmethoxy-1H-pyrrol-2-one has a molecular weight of 259.30 g/mol, XLogP of 1.95, 4 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-phenylmethoxy-1H-pyrrol-2-one is sourced from PubChem (CID 10635017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).