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

C25H27ClO3 — CID 90822958

IUPAC6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCCc1ccc(-c2cc(Cl)ccc2C)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C25H27ClO3/c1-7-15-9-10-16(18-13-17(26)11-8-14(18)2)12-19(15)20-21(27)24(3,4)23(29)25(5,6)22(20)28/h8-13,20H,7H2,1-6H3
InChIKeyYQEFNDIWDZFIDB-UHFFFAOYSA-N
MW410.94 g/mol
LogP5.73
Rot. Bonds3

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

6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 90822958) has the molecular formula C25H27ClO3 and a molecular weight of 410.94 g/mol. Its IUPAC name is 6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID90822958
Molecular FormulaC25H27ClO3
Molecular Weight410.94 g/mol
Exact Mass410.16
IUPAC Name6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCCc1ccc(-c2cc(Cl)ccc2C)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C25H27ClO3/c1-7-15-9-10-16(18-13-17(26)11-8-14(18)2)12-19(15)20-21(27)24(3,4)23(29)25(5,6)22(20)28/h8-13,20H,7H2,1-6H3
InChIKeyYQEFNDIWDZFIDB-UHFFFAOYSA-N
XLogP5.73
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.94
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91295744
6-[5-(2,5-dichlorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91108411
6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91473996
6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90880887
6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90954359
6-[5-(3,5-dichlorophenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90761136
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-(6-chloro-4-methyl-3-pyridinyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91100838
(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-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione
CID 123311699
3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione
CID 131731828

Frequently Asked Questions

What is the IUPAC name of 6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 90822958) is 6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is CCc1ccc(-c2cc(Cl)ccc2C)cc1C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is YQEFNDIWDZFIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClO3/c1-7-15-9-10-16(18-13-17(26)11-8-14(18)2)12-19(15)20-21(27)24(3,4)23(29)25(5,6)22(20)28/h8-13,20H,7H2,1-6H3.
What are the key properties of 6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 410.94 g/mol, XLogP of 5.73, 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-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 90822958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).