1-[6-(2-oxo-2-phenylacetyl)-2-pyridinyl]-2-phenylethane-1,2-dione

C21H13NO4 — CID 15305673

IUPAC1-[6-(2-oxo-2-phenylacetyl)-2-pyridinyl]-2-phenylethane-1,2-dione
SMILESO=C(C(=O)c1cccc(C(=O)C(=O)c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C21H13NO4/c23-18(14-8-3-1-4-9-14)20(25)16-12-7-13-17(22-16)21(26)19(24)15-10-5-2-6-11-15/h1-13H
InChIKeyDZAIHRYPOZQLKM-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.21
Rot. Bonds6

About 1-[6-(2-oxo-2-phenylacetyl)-2-pyridinyl]-2-phenylethane-1,2-dione

1-[6-(2-oxo-2-phenylacetyl)-2-pyridinyl]-2-phenylethane-1,2-dione (PubChem CID 15305673) has the molecular formula C21H13NO4 and a molecular weight of 343.34 g/mol. Its IUPAC name is 1-[6-(2-oxo-2-phenylacetyl)-2-pyridinyl]-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-[6-(2-oxo-2-phenylacetyl)-2-pyridinyl]-2-phenylethane-1,2-dione
PubChem CID15305673
Molecular FormulaC21H13NO4
Molecular Weight343.34 g/mol
Exact Mass343.08
IUPAC Name1-[6-(2-oxo-2-phenylacetyl)-2-pyridinyl]-2-phenylethane-1,2-dione
SMILESO=C(C(=O)c1cccc(C(=O)C(=O)c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C21H13NO4/c23-18(14-8-3-1-4-9-14)20(25)16-12-7-13-17(22-16)21(26)19(24)15-10-5-2-6-11-15/h1-13H
InChIKeyDZAIHRYPOZQLKM-UHFFFAOYSA-N
XLogP3.21
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-oxo-2-phenylacetyl)-2-pyridinyl]-2-phenylethane-1,2-dione?
The IUPAC name of 1-[6-(2-oxo-2-phenylacetyl)-2-pyridinyl]-2-phenylethane-1,2-dione (CID 15305673) is 1-[6-(2-oxo-2-phenylacetyl)-2-pyridinyl]-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-[6-(2-oxo-2-phenylacetyl)-2-pyridinyl]-2-phenylethane-1,2-dione?
The canonical SMILES for 1-[6-(2-oxo-2-phenylacetyl)-2-pyridinyl]-2-phenylethane-1,2-dione is O=C(C(=O)c1cccc(C(=O)C(=O)c2ccccc2)n1)c1ccccc1.
What is the InChIKey of 1-[6-(2-oxo-2-phenylacetyl)-2-pyridinyl]-2-phenylethane-1,2-dione?
The InChIKey is DZAIHRYPOZQLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO4/c23-18(14-8-3-1-4-9-14)20(25)16-12-7-13-17(22-16)21(26)19(24)15-10-5-2-6-11-15/h1-13H.
What are the key properties of 1-[6-(2-oxo-2-phenylacetyl)-2-pyridinyl]-2-phenylethane-1,2-dione?
1-[6-(2-oxo-2-phenylacetyl)-2-pyridinyl]-2-phenylethane-1,2-dione has a molecular weight of 343.34 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-oxo-2-phenylacetyl)-2-pyridinyl]-2-phenylethane-1,2-dione is sourced from PubChem (CID 15305673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).