2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione

C22H21Cl2FO2 — CID 123335839

IUPAC2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCc1ccc(-c2c(F)cc(Cl)cc2Cl)cc1C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C22H21Cl2FO2/c1-4-12-5-6-13(20-16(24)8-14(23)9-17(20)25)7-15(12)21-18(26)10-22(2,3)11-19(21)27/h5-9,21H,4,10-11H2,1-3H3
InChIKeyWSZBMFAWPXFNCH-UHFFFAOYSA-N
MW407.31 g/mol
LogP6.40
Rot. Bonds3

About 2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione

2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 123335839) has the molecular formula C22H21Cl2FO2 and a molecular weight of 407.31 g/mol. Its IUPAC name is 2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID123335839
Molecular FormulaC22H21Cl2FO2
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC Name2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCCc1ccc(-c2c(F)cc(Cl)cc2Cl)cc1C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C22H21Cl2FO2/c1-4-12-5-6-13(20-16(24)8-14(23)9-17(20)25)7-15(12)21-18(26)10-22(2,3)11-19(21)27/h5-9,21H,4,10-11H2,1-3H3
InChIKeyWSZBMFAWPXFNCH-UHFFFAOYSA-N
XLogP6.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.31
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione with MolForge

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Related Compounds

2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione
CID 66680479
2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione
CID 123311699
6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91473996
3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione
CID 131731828
4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione
CID 91077401
6-[5-(2,5-dichlorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91108411
(1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91024110
4-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515774
(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 123294870
(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
(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90726045
6-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91295744

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione (CID 123335839) is 2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione is CCc1ccc(-c2c(F)cc(Cl)cc2Cl)cc1C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is WSZBMFAWPXFNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FO2/c1-4-12-5-6-13(20-16(24)8-14(23)9-17(20)25)7-15(12)21-18(26)10-22(2,3)11-19(21)27/h5-9,21H,4,10-11H2,1-3H3.
What are the key properties of 2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 407.31 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 123335839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).