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

C23H22ClFO3 — CID 58515912

IUPAC4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C23H22ClFO3/c1-12-6-7-13(14-8-9-16(24)17(25)11-14)10-15(12)18-19(26)22(2,3)21(28)23(4,5)20(18)27/h6-11,26H,1-5H3
InChIKeyCTIACIJXZOFTAV-UHFFFAOYSA-N
MW400.88 g/mol
LogP5.93
Rot. Bonds2

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

4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (PubChem CID 58515912) has the molecular formula C23H22ClFO3 and a molecular weight of 400.88 g/mol. Its IUPAC name is 4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
PubChem CID58515912
Molecular FormulaC23H22ClFO3
Molecular Weight400.88 g/mol
Exact Mass400.12
IUPAC Name4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C23H22ClFO3/c1-12-6-7-13(14-8-9-16(24)17(25)11-14)10-15(12)18-19(26)22(2,3)21(28)23(4,5)20(18)27/h6-11,26H,1-5H3
InChIKeyCTIACIJXZOFTAV-UHFFFAOYSA-N
XLogP5.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.88
LogP ≤ 55.93
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-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (CID 58515912) is 4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is Cc1ccc(-c2ccc(Cl)c(F)c2)cc1C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The InChIKey is CTIACIJXZOFTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFO3/c1-12-6-7-13(14-8-9-16(24)17(25)11-14)10-15(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-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione has a molecular weight of 400.88 g/mol, XLogP of 5.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 58515912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).