5-[3-(4-chlorophenyl)phenyl]cyclohexane-1,3-dione

C18H15ClO2 — CID 52939201

IUPAC5-[3-(4-chlorophenyl)phenyl]cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2cccc(-c3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C18H15ClO2/c19-16-6-4-12(5-7-16)13-2-1-3-14(8-13)15-9-17(20)11-18(21)10-15/h1-8,15H,9-11H2
InChIKeyVTBOFFAQVYSKGC-UHFFFAOYSA-N
MW298.77 g/mol
LogP4.41
Rot. Bonds2

About 5-[3-(4-chlorophenyl)phenyl]cyclohexane-1,3-dione

5-[3-(4-chlorophenyl)phenyl]cyclohexane-1,3-dione (PubChem CID 52939201) has the molecular formula C18H15ClO2 and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)phenyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[3-(4-chlorophenyl)phenyl]cyclohexane-1,3-dione
PubChem CID52939201
Molecular FormulaC18H15ClO2
Molecular Weight298.77 g/mol
Exact Mass298.08
IUPAC Name5-[3-(4-chlorophenyl)phenyl]cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2cccc(-c3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C18H15ClO2/c19-16-6-4-12(5-7-16)13-2-1-3-14(8-13)15-9-17(20)11-18(21)10-15/h1-8,15H,9-11H2
InChIKeyVTBOFFAQVYSKGC-UHFFFAOYSA-N
XLogP4.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.41
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-[3-(4-chlorophenyl)phenyl]cyclohexane-1,3-dione?
The IUPAC name of 5-[3-(4-chlorophenyl)phenyl]cyclohexane-1,3-dione (CID 52939201) is 5-[3-(4-chlorophenyl)phenyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-[3-(4-chlorophenyl)phenyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-[3-(4-chlorophenyl)phenyl]cyclohexane-1,3-dione is O=C1CC(=O)CC(c2cccc(-c3ccc(Cl)cc3)c2)C1.
What is the InChIKey of 5-[3-(4-chlorophenyl)phenyl]cyclohexane-1,3-dione?
The InChIKey is VTBOFFAQVYSKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO2/c19-16-6-4-12(5-7-16)13-2-1-3-14(8-13)15-9-17(20)11-18(21)10-15/h1-8,15H,9-11H2.
What are the key properties of 5-[3-(4-chlorophenyl)phenyl]cyclohexane-1,3-dione?
5-[3-(4-chlorophenyl)phenyl]cyclohexane-1,3-dione has a molecular weight of 298.77 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)phenyl]cyclohexane-1,3-dione is sourced from PubChem (CID 52939201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).