5-(4-phenylphenyl)cyclohexane-1,3-dione

C18H16O2 — CID 53427253

IUPAC5-(4-phenylphenyl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C18H16O2/c19-17-10-16(11-18(20)12-17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16H,10-12H2
InChIKeyYAXGCLXUXFATQM-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.76
Rot. Bonds2

About 5-(4-phenylphenyl)cyclohexane-1,3-dione

5-(4-phenylphenyl)cyclohexane-1,3-dione (PubChem CID 53427253) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 5-(4-phenylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(4-phenylphenyl)cyclohexane-1,3-dione
PubChem CID53427253
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name5-(4-phenylphenyl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C18H16O2/c19-17-10-16(11-18(20)12-17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16H,10-12H2
InChIKeyYAXGCLXUXFATQM-UHFFFAOYSA-N
XLogP3.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(4-phenylphenyl)cyclohexane-1,3-dione (CID 53427253) is 5-(4-phenylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(4-phenylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(4-phenylphenyl)cyclohexane-1,3-dione is O=C1CC(=O)CC(c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 5-(4-phenylphenyl)cyclohexane-1,3-dione?
The InChIKey is YAXGCLXUXFATQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c19-17-10-16(11-18(20)12-17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,16H,10-12H2.
What are the key properties of 5-(4-phenylphenyl)cyclohexane-1,3-dione?
5-(4-phenylphenyl)cyclohexane-1,3-dione has a molecular weight of 264.32 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 53427253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).