1,4-diphenylpentane-1,2-dione

C17H16O2 — CID 141286751

IUPAC1,4-diphenylpentane-1,2-dione
SMILESCC(CC(=O)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O2/c1-13(14-8-4-2-5-9-14)12-16(18)17(19)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3
InChIKeyHWKLTLRFKXPNBT-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.63
Rot. Bonds5

About 1,4-diphenylpentane-1,2-dione

1,4-diphenylpentane-1,2-dione (PubChem CID 141286751) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1,4-diphenylpentane-1,2-dione.

Molecular Properties

Compound Name1,4-diphenylpentane-1,2-dione
PubChem CID141286751
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name1,4-diphenylpentane-1,2-dione
SMILESCC(CC(=O)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O2/c1-13(14-8-4-2-5-9-14)12-16(18)17(19)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3
InChIKeyHWKLTLRFKXPNBT-UHFFFAOYSA-N
XLogP3.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

(3S)-3-phenylbutanoate
CID 6950118
4-methyl-3-phenylpentanoic acid
CID 3249521
bis(2-aminoacetic acid);3-phenylbutanoic acid
CID 19068405
4,5-diamino-1-phenylpentane-1,2-dione
CID 150110633
2,3-dimethyl-4-oxo-6-phenylheptanoic acid
CID 79414107
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
2-[(3S)-3-phenylbutanoyl]benzoic acid
CID 58351071
[(2R)-2-phenylpropyl] benzoate
CID 101021839
3-phenyl-N-(1-phenylethyl)butanamide
CID 85158546
(3-carbamoylphenyl) 3-phenylbutanoate
CID 87014037
3-bromo-1-phenylbutane-1,2-dione
CID 23455643

Frequently Asked Questions

What is the IUPAC name of 1,4-diphenylpentane-1,2-dione?
The IUPAC name of 1,4-diphenylpentane-1,2-dione (CID 141286751) is 1,4-diphenylpentane-1,2-dione.
What is the SMILES notation for 1,4-diphenylpentane-1,2-dione?
The canonical SMILES for 1,4-diphenylpentane-1,2-dione is CC(CC(=O)C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,4-diphenylpentane-1,2-dione?
The InChIKey is HWKLTLRFKXPNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-13(14-8-4-2-5-9-14)12-16(18)17(19)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3.
What are the key properties of 1,4-diphenylpentane-1,2-dione?
1,4-diphenylpentane-1,2-dione has a molecular weight of 252.31 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diphenylpentane-1,2-dione is sourced from PubChem (CID 141286751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).