4-[3-(4-chloro-2-fluorophenyl)-2,4,6-trimethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C24H26ClFO3 — CID 58515717

IUPAC4-[3-(4-chloro-2-fluorophenyl)-2,4,6-trimethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCc1cc(C)c(-c2ccc(Cl)cc2F)c(C)c1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H26ClFO3/c1-12-10-13(2)19(14(3)18(12)16-9-8-15(25)11-17(16)26)20-21(27)23(4,5)29-24(6,7)22(20)28/h8-11,27H,1-7H3
InChIKeyAFYNCQBZPMPWEG-UHFFFAOYSA-N
MW416.92 g/mol
LogP6.50
Rot. Bonds2

About 4-[3-(4-chloro-2-fluorophenyl)-2,4,6-trimethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[3-(4-chloro-2-fluorophenyl)-2,4,6-trimethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58515717) has the molecular formula C24H26ClFO3 and a molecular weight of 416.92 g/mol. Its IUPAC name is 4-[3-(4-chloro-2-fluorophenyl)-2,4,6-trimethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[3-(4-chloro-2-fluorophenyl)-2,4,6-trimethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58515717
Molecular FormulaC24H26ClFO3
Molecular Weight416.92 g/mol
Exact Mass416.16
IUPAC Name4-[3-(4-chloro-2-fluorophenyl)-2,4,6-trimethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCc1cc(C)c(-c2ccc(Cl)cc2F)c(C)c1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H26ClFO3/c1-12-10-13(2)19(14(3)18(12)16-9-8-15(25)11-17(16)26)20-21(27)23(4,5)29-24(6,7)22(20)28/h8-11,27H,1-7H3
InChIKeyAFYNCQBZPMPWEG-UHFFFAOYSA-N
XLogP6.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.92
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 58436295
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CID 58502800
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CID 58509711
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CID 58515660

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloro-2-fluorophenyl)-2,4,6-trimethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[3-(4-chloro-2-fluorophenyl)-2,4,6-trimethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58515717) is 4-[3-(4-chloro-2-fluorophenyl)-2,4,6-trimethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[3-(4-chloro-2-fluorophenyl)-2,4,6-trimethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[3-(4-chloro-2-fluorophenyl)-2,4,6-trimethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is Cc1cc(C)c(-c2ccc(Cl)cc2F)c(C)c1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[3-(4-chloro-2-fluorophenyl)-2,4,6-trimethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is AFYNCQBZPMPWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFO3/c1-12-10-13(2)19(14(3)18(12)16-9-8-15(25)11-17(16)26)20-21(27)23(4,5)29-24(6,7)22(20)28/h8-11,27H,1-7H3.
What are the key properties of 4-[3-(4-chloro-2-fluorophenyl)-2,4,6-trimethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[3-(4-chloro-2-fluorophenyl)-2,4,6-trimethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 416.92 g/mol, XLogP of 6.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chloro-2-fluorophenyl)-2,4,6-trimethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58515717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).