1-(2,3-diacetylphenyl)-2-phenylethane-1,2-dione

C18H14O4 — CID 54447040

IUPAC1-(2,3-diacetylphenyl)-2-phenylethane-1,2-dione
SMILESCC(=O)c1cccc(C(=O)C(=O)c2ccccc2)c1C(C)=O
InChIInChI=1S/C18H14O4/c1-11(19)14-9-6-10-15(16(14)12(2)20)18(22)17(21)13-7-4-3-5-8-13/h3-10H,1-2H3
InChIKeyWSGCVAAYDUDOFP-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.16
Rot. Bonds5

About 1-(2,3-diacetylphenyl)-2-phenylethane-1,2-dione

1-(2,3-diacetylphenyl)-2-phenylethane-1,2-dione (PubChem CID 54447040) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-(2,3-diacetylphenyl)-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-(2,3-diacetylphenyl)-2-phenylethane-1,2-dione
PubChem CID54447040
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name1-(2,3-diacetylphenyl)-2-phenylethane-1,2-dione
SMILESCC(=O)c1cccc(C(=O)C(=O)c2ccccc2)c1C(C)=O
InChIInChI=1S/C18H14O4/c1-11(19)14-9-6-10-15(16(14)12(2)20)18(22)17(21)13-7-4-3-5-8-13/h3-10H,1-2H3
InChIKeyWSGCVAAYDUDOFP-UHFFFAOYSA-N
XLogP3.16
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,3-diacetylphenyl)-2-phenylethane-1,2-dione?
The IUPAC name of 1-(2,3-diacetylphenyl)-2-phenylethane-1,2-dione (CID 54447040) is 1-(2,3-diacetylphenyl)-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-(2,3-diacetylphenyl)-2-phenylethane-1,2-dione?
The canonical SMILES for 1-(2,3-diacetylphenyl)-2-phenylethane-1,2-dione is CC(=O)c1cccc(C(=O)C(=O)c2ccccc2)c1C(C)=O.
What is the InChIKey of 1-(2,3-diacetylphenyl)-2-phenylethane-1,2-dione?
The InChIKey is WSGCVAAYDUDOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O4/c1-11(19)14-9-6-10-15(16(14)12(2)20)18(22)17(21)13-7-4-3-5-8-13/h3-10H,1-2H3.
What are the key properties of 1-(2,3-diacetylphenyl)-2-phenylethane-1,2-dione?
1-(2,3-diacetylphenyl)-2-phenylethane-1,2-dione has a molecular weight of 294.31 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diacetylphenyl)-2-phenylethane-1,2-dione is sourced from PubChem (CID 54447040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).