4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C23H22ClF3O3 — CID 58515667

IUPAC4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H22ClF3O3/c1-12-6-7-13(14-8-9-17(24)16(11-14)23(25,26)27)10-15(12)18-19(28)21(2,3)30-22(4,5)20(18)29/h6-11,28H,1-5H3
InChIKeyUCCKIZAPBSOTKF-UHFFFAOYSA-N
MW438.87 g/mol
LogP6.76
Rot. Bonds2

About 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58515667) has the molecular formula C23H22ClF3O3 and a molecular weight of 438.87 g/mol. Its IUPAC name is 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58515667
Molecular FormulaC23H22ClF3O3
Molecular Weight438.87 g/mol
Exact Mass438.12
IUPAC Name4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H22ClF3O3/c1-12-6-7-13(14-8-9-17(24)16(11-14)23(25,26)27)10-15(12)18-19(28)21(2,3)30-22(4,5)20(18)29/h6-11,28H,1-5H3
InChIKeyUCCKIZAPBSOTKF-UHFFFAOYSA-N
XLogP6.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.87
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58515667) is 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is Cc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is UCCKIZAPBSOTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3O3/c1-12-6-7-13(14-8-9-17(24)16(11-14)23(25,26)27)10-15(12)18-19(28)21(2,3)30-22(4,5)20(18)29/h6-11,28H,1-5H3.
What are the key properties of 4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 438.87 g/mol, XLogP of 6.76, 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-(trifluoromethyl)phenyl]-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58515667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).