2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione

C26H29ClO3 — CID 91518992

About 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione

2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione (PubChem CID 91518992) has the molecular formula C26H29ClO3 and a molecular weight of 424.97 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione
• PubChem CID: 91518992
• Molecular Formula: C26H29ClO3
• Molecular Weight: 424.97 g/mol
• Exact Mass: 424.18
• IUPAC Name: 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione
• SMILES: Cc1cc(-c2ccc(Cl)cc2)cc(C)c1C1C(=O)CC(CC2CCOCC2)CC1=O
• InChI: InChI=1S/C26H29ClO3/c1-16-11-21(20-3-5-22(27)6-4-20)12-17(2)25(16)26-23(28)14-19(15-24(26)29)13-18-7-9-30-10-8-18/h3-6,11-12,18-19,26H,7-10,13-15H2,1-2H3
• InChIKey: JFGGSJXJIMKMDZ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.97
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?

The IUPAC name of 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione (CID 91518992) is 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione.

What is the SMILES notation for 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?

The canonical SMILES for 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione is Cc1cc(-c2ccc(Cl)cc2)cc(C)c1C1C(=O)CC(CC2CCOCC2)CC1=O.

What is the InChIKey of 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?

The InChIKey is JFGGSJXJIMKMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClO3/c1-16-11-21(20-3-5-22(27)6-4-20)12-17(2)25(16)26-23(28)14-19(15-24(26)29)13-18-7-9-30-10-8-18/h3-6,11-12,18-19,26H,7-10,13-15H2,1-2H3.

What are the key properties of 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione?

2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione has a molecular weight of 424.97 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5-(oxan-4-ylmethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 91518992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).