4,4-diphenylhexane-2,3,5-trione

C18H16O3 — CID 140640307

IUPAC4,4-diphenylhexane-2,3,5-trione
SMILESCC(=O)C(=O)C(C(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O3/c1-13(19)17(21)18(14(2)20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,1-2H3
InChIKeyHZQYEZSOKZCKLO-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.72
Rot. Bonds5

About 4,4-diphenylhexane-2,3,5-trione

4,4-diphenylhexane-2,3,5-trione (PubChem CID 140640307) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4,4-diphenylhexane-2,3,5-trione.

Molecular Properties

Compound Name4,4-diphenylhexane-2,3,5-trione
PubChem CID140640307
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name4,4-diphenylhexane-2,3,5-trione
SMILESCC(=O)C(=O)C(C(C)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O3/c1-13(19)17(21)18(14(2)20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,1-2H3
InChIKeyHZQYEZSOKZCKLO-UHFFFAOYSA-N
XLogP2.72
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-phenylpentane-2,4-dione
CID 70119036
calcium 2,2-diphenylpropanedioate
CID 153423965
amino 2-amino-3-oxo-2-phenylbutanoate
CID 175404789
sodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid
CID 173415905
2-oxo-N-tritylpropanamide
CID 165388069
1-phenyl-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-one
CID 59226926
(3S)-3-amino-4-methyl-4-phenylpentan-2-one
CID 138709724
1,1-diphenyl-1-pyridin-4-ylpropan-2-one
CID 123238663
3-hydroxy-2,2-dimethyl-4-oxo-3-phenylpentanoic acid
CID 57038280
(3R)-3-(4-hydroxyphenyl)-3-phenylbutan-2-one
CID 86338935
methyl N-(3-oxo-2-phenylbutan-2-yl)ethanimidothioate
CID 142092853
3-hydroxy-5-methyl-3-phenylhex-5-en-2-one
CID 11769614

Frequently Asked Questions

What is the IUPAC name of 4,4-diphenylhexane-2,3,5-trione?
The IUPAC name of 4,4-diphenylhexane-2,3,5-trione (CID 140640307) is 4,4-diphenylhexane-2,3,5-trione.
What is the SMILES notation for 4,4-diphenylhexane-2,3,5-trione?
The canonical SMILES for 4,4-diphenylhexane-2,3,5-trione is CC(=O)C(=O)C(C(C)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4,4-diphenylhexane-2,3,5-trione?
The InChIKey is HZQYEZSOKZCKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-13(19)17(21)18(14(2)20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,1-2H3.
What are the key properties of 4,4-diphenylhexane-2,3,5-trione?
4,4-diphenylhexane-2,3,5-trione has a molecular weight of 280.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diphenylhexane-2,3,5-trione is sourced from PubChem (CID 140640307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).