4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

C23H22Cl2O3 — CID 58515843

IUPAC4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCc1ccc(-c2ccc(Cl)cc2Cl)cc1C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C23H22Cl2O3/c1-12-6-7-13(15-9-8-14(24)11-17(15)25)10-16(12)18-19(26)22(2,3)21(28)23(4,5)20(18)27/h6-11,26H,1-5H3
InChIKeyUNGWONXUUNBPAP-UHFFFAOYSA-N
MW417.33 g/mol
LogP6.44
Rot. Bonds2

About 4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (PubChem CID 58515843) has the molecular formula C23H22Cl2O3 and a molecular weight of 417.33 g/mol. Its IUPAC name is 4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
PubChem CID58515843
Molecular FormulaC23H22Cl2O3
Molecular Weight417.33 g/mol
Exact Mass416.09
IUPAC Name4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCc1ccc(-c2ccc(Cl)cc2Cl)cc1C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C23H22Cl2O3/c1-12-6-7-13(15-9-8-14(24)11-17(15)25)10-16(12)18-19(26)22(2,3)21(28)23(4,5)20(18)27/h6-11,26H,1-5H3
InChIKeyUNGWONXUUNBPAP-UHFFFAOYSA-N
XLogP6.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.33
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (CID 58515843) is 4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is Cc1ccc(-c2ccc(Cl)cc2Cl)cc1C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The InChIKey is UNGWONXUUNBPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2O3/c1-12-6-7-13(15-9-8-14(24)11-17(15)25)10-16(12)18-19(26)22(2,3)21(28)23(4,5)20(18)27/h6-11,26H,1-5H3.
What are the key properties of 4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione has a molecular weight of 417.33 g/mol, XLogP of 6.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,4-dichlorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 58515843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).