2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione

C22H23ClO2 — CID 123311699

IUPAC2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione
SMILESCCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)CCC(C)(C)C1=O
InChIInChI=1S/C22H23ClO2/c1-4-14-5-6-16(15-7-9-17(23)10-8-15)13-18(14)20-19(24)11-12-22(2,3)21(20)25/h5-10,13,20H,4,11-12H2,1-3H3
InChIKeyVXADTAORZGQBSH-UHFFFAOYSA-N
MW354.88 g/mol
LogP5.61
Rot. Bonds3

About 2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione

2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione (PubChem CID 123311699) has the molecular formula C22H23ClO2 and a molecular weight of 354.88 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione
PubChem CID123311699
Molecular FormulaC22H23ClO2
Molecular Weight354.88 g/mol
Exact Mass354.14
IUPAC Name2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione
SMILESCCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)CCC(C)(C)C1=O
InChIInChI=1S/C22H23ClO2/c1-4-14-5-6-16(15-7-9-17(23)10-8-15)13-18(14)20-19(24)11-12-22(2,3)21(20)25/h5-10,13,20H,4,11-12H2,1-3H3
InChIKeyVXADTAORZGQBSH-UHFFFAOYSA-N
XLogP5.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.88
LogP ≤ 55.61
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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Related Compounds

2-(5-aminooxy-2-ethylphenyl)-4,4-dimethylcyclohexane-1,3-dione
CID 91386291
4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione
CID 91077401
3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione
CID 131731828
2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione
CID 123335839
(1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 90967200
(1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123959064
(1R,2S,6R,7S)-4-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123662326
6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90822958
6-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91295744
4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 90911567
6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91473996
6-[5-(2,5-dichlorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91108411

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione (CID 123311699) is 2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione is CCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)CCC(C)(C)C1=O.
What is the InChIKey of 2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione?
The InChIKey is VXADTAORZGQBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClO2/c1-4-14-5-6-16(15-7-9-17(23)10-8-15)13-18(14)20-19(24)11-12-22(2,3)21(20)25/h5-10,13,20H,4,11-12H2,1-3H3.
What are the key properties of 2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione?
2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione has a molecular weight of 354.88 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 123311699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).