2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione

C20H20N2O2 — CID 86121634

IUPAC2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione
SMILES[H]/N=C(\C)C(C(=O)c1ccccc1)C(C(=O)c1ccccc1)/C(C)=N/[H]
InChIInChI=1S/C20H20N2O2/c1-13(21)17(19(23)15-9-5-3-6-10-15)18(14(2)22)20(24)16-11-7-4-8-12-16/h3-12,17-18,21-22H,1-2H3/b21-13+,22-14+
InChIKeyWPNBIXOQXGRXSL-JFMUQQRKSA-N
MW320.39 g/mol
LogP4.06
Rot. Bonds7

About 2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione

2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione (PubChem CID 86121634) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione.

Molecular Properties

Compound Name2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione
PubChem CID86121634
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione
SMILES[H]/N=C(\C)C(C(=O)c1ccccc1)C(C(=O)c1ccccc1)/C(C)=N/[H]
InChIInChI=1S/C20H20N2O2/c1-13(21)17(19(23)15-9-5-3-6-10-15)18(14(2)22)20(24)16-11-7-4-8-12-16/h3-12,17-18,21-22H,1-2H3/b21-13+,22-14+
InChIKeyWPNBIXOQXGRXSL-JFMUQQRKSA-N
XLogP4.06
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
2-(dimethoxymethyl)-1,3-diphenylpropane-1,3-dione
CID 641430
(2R)-3-imino-2-methyl-1-phenylpropan-1-one
CID 7157390
2-benzyl-3-iminobutanoic acid
CID 54098054
ethane;1-phenylethanimine
CID 91121262
2-methyl-1-phenylpropan-1-one;1-phenylethanone
CID 162124258
1-phenyl-2-propan-2-ylpentane-1,3-dione
CID 134940183
N-[(1S)-1-chloro-2-oxo-2-phenylethyl]acetamide
CID 93494428
2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione
CID 118908365
2-methanimidoyl-3-oxo-3-phenylpropanoic acid
CID 54510773
CID 24998459
CID 24998459
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438

Frequently Asked Questions

What is the IUPAC name of 2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione?
The IUPAC name of 2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione (CID 86121634) is 2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione.
What is the SMILES notation for 2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione?
The canonical SMILES for 2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione is [H]/N=C(\C)C(C(=O)c1ccccc1)C(C(=O)c1ccccc1)/C(C)=N/[H].
What is the InChIKey of 2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione?
The InChIKey is WPNBIXOQXGRXSL-JFMUQQRKSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-13(21)17(19(23)15-9-5-3-6-10-15)18(14(2)22)20(24)16-11-7-4-8-12-16/h3-12,17-18,21-22H,1-2H3/b21-13+,22-14+.
What are the key properties of 2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione?
2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione has a molecular weight of 320.39 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione is sourced from PubChem (CID 86121634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).