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

C24H25ClO4 — CID 90954359

IUPAC6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCOc1cc(Cl)ccc1-c1ccc(C)c(C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1
InChIInChI=1S/C24H25ClO4/c1-13-7-8-14(16-10-9-15(25)12-18(16)29-6)11-17(13)19-20(26)23(2,3)22(28)24(4,5)21(19)27/h7-12,19H,1-6H3
InChIKeyZNHSMOLPUXHLFD-UHFFFAOYSA-N
MW412.91 g/mol
LogP5.18
Rot. Bonds3

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

6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 90954359) has the molecular formula C24H25ClO4 and a molecular weight of 412.91 g/mol. Its IUPAC name is 6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID90954359
Molecular FormulaC24H25ClO4
Molecular Weight412.91 g/mol
Exact Mass412.14
IUPAC Name6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCOc1cc(Cl)ccc1-c1ccc(C)c(C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1
InChIInChI=1S/C24H25ClO4/c1-13-7-8-14(16-10-9-15(25)12-18(16)29-6)11-17(13)19-20(26)23(2,3)22(28)24(4,5)21(19)27/h7-12,19H,1-6H3
InChIKeyZNHSMOLPUXHLFD-UHFFFAOYSA-N
XLogP5.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.91
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-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-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90822958
6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91100838
6-[5-(2,5-dichlorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91108411
6-[5-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91267934
6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91473996
4-chloro-2-methoxy-1-methylbenzene;ethane
CID 143462337
3-[5-(4-chlorophenyl)-2-methylphenyl]-6,6-dimethylpiperidine-2,4-dione
CID 123475658
4-(4-chloro-2-methoxyphenyl)pyridin-1-ium
CID 143833713
4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione
CID 67072682
4-(2,4-dichlorophenyl)-2-methoxyaniline
CID 164513719
4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
CID 58515843

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 90954359) is 6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is COc1cc(Cl)ccc1-c1ccc(C)c(C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1.
What is the InChIKey of 6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is ZNHSMOLPUXHLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClO4/c1-13-7-8-14(16-10-9-15(25)12-18(16)29-6)11-17(13)19-20(26)23(2,3)22(28)24(4,5)21(19)27/h7-12,19H,1-6H3.
What are the key properties of 6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 412.91 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-chloro-2-methoxyphenyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 90954359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).