3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione

C20H18O4 — CID 123830583

IUPAC3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione
SMILESCC(=O)C(CC(=O)c1ccccc1)(C(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C20H18O4/c1-14(21)20(15(2)22,19(24)17-11-7-4-8-12-17)13-18(23)16-9-5-3-6-10-16/h3-12H,13H2,1-2H3
InChIKeyDIXXRXGHAPPZDJ-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.31
Rot. Bonds7

About 3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione

3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione (PubChem CID 123830583) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione.

Molecular Properties

Compound Name3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione
PubChem CID123830583
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione
SMILESCC(=O)C(CC(=O)c1ccccc1)(C(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C20H18O4/c1-14(21)20(15(2)22,19(24)17-11-7-4-8-12-17)13-18(23)16-9-5-3-6-10-16/h3-12H,13H2,1-2H3
InChIKeyDIXXRXGHAPPZDJ-UHFFFAOYSA-N
XLogP3.31
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one
CID 20642468
3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107
2,2-difluoro-1-phenylbutane-1,3-dione
CID 14793037
2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione
CID 174851093
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
3,3-dibromo-1,3-diphenylpropan-1-one
CID 175272967
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
3,3-dimethyl-1-phenylpent-4-en-1-one
CID 14397690
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
1-phenyl(111C)propan-1-one
CID 11159350
tert-butyl (2S)-2-acetyl-2-fluoro-4-oxo-4-phenylbutanoate
CID 134947277
2-(4-ethylphenyl)-1,2,4-triphenylbutane-1,4-dione
CID 167435265

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione?
The IUPAC name of 3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione (CID 123830583) is 3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione.
What is the SMILES notation for 3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione?
The canonical SMILES for 3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione is CC(=O)C(CC(=O)c1ccccc1)(C(C)=O)C(=O)c1ccccc1.
What is the InChIKey of 3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione?
The InChIKey is DIXXRXGHAPPZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-14(21)20(15(2)22,19(24)17-11-7-4-8-12-17)13-18(23)16-9-5-3-6-10-16/h3-12H,13H2,1-2H3.
What are the key properties of 3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione?
3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione has a molecular weight of 322.36 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione is sourced from PubChem (CID 123830583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).