6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

C24H24ClFO3 — CID 91473996

IUPAC6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCCc1ccc(-c2cc(Cl)ccc2F)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C24H24ClFO3/c1-6-13-7-8-14(16-12-15(25)9-10-18(16)26)11-17(13)19-20(27)23(2,3)22(29)24(4,5)21(19)28/h7-12,19H,6H2,1-5H3
InChIKeyKVARUUUBFQIMGD-UHFFFAOYSA-N
MW414.90 g/mol
LogP5.57
Rot. Bonds3

About 6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 91473996) has the molecular formula C24H24ClFO3 and a molecular weight of 414.90 g/mol. Its IUPAC name is 6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID91473996
Molecular FormulaC24H24ClFO3
Molecular Weight414.90 g/mol
Exact Mass414.14
IUPAC Name6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCCc1ccc(-c2cc(Cl)ccc2F)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C24H24ClFO3/c1-6-13-7-8-14(16-12-15(25)9-10-18(16)26)11-17(13)19-20(27)23(2,3)22(29)24(4,5)21(19)28/h7-12,19H,6H2,1-5H3
InChIKeyKVARUUUBFQIMGD-UHFFFAOYSA-N
XLogP5.57
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.90
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[5-(2,5-dichlorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91108411
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
6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90880887
4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione
CID 91077401
6-[2-ethyl-5-(4-propan-2-ylsulfanylphenyl)phenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90840561
6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90954359
4-[5-(4-chloro-2-ethyl-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 91440693
(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
2-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione
CID 123335839
4-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2-dimethyl-6-methylidenecyclohex-4-ene-1,3-dione
CID 70670348
4-(4-chloro-2-fluorophenyl)-2-ethylaniline
CID 81288774

Frequently Asked Questions

What is the IUPAC name of 6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 91473996) is 6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is CCc1ccc(-c2cc(Cl)ccc2F)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is KVARUUUBFQIMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFO3/c1-6-13-7-8-14(16-12-15(25)9-10-18(16)26)11-17(13)19-20(27)23(2,3)22(29)24(4,5)21(19)28/h7-12,19H,6H2,1-5H3.
What are the key properties of 6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 414.90 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 91473996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).