4-[5-[4-(difluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C24H26F2O3 — CID 58515680

IUPAC4-[5-[4-(difluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(-c2ccc(C(F)F)cc2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H26F2O3/c1-6-14-7-12-17(15-8-10-16(11-9-15)22(25)26)13-18(14)19-20(27)23(2,3)29-24(4,5)21(19)28/h7-13,22,27H,6H2,1-5H3
InChIKeyQLMVAIZOSSAFON-UHFFFAOYSA-N
MW400.47 g/mol
LogP6.28
Rot. Bonds4

About 4-[5-[4-(difluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-[5-[4-(difluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58515680) has the molecular formula C24H26F2O3 and a molecular weight of 400.47 g/mol. Its IUPAC name is 4-[5-[4-(difluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-[4-(difluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58515680
Molecular FormulaC24H26F2O3
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name4-[5-[4-(difluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(-c2ccc(C(F)F)cc2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H26F2O3/c1-6-14-7-12-17(15-8-10-16(11-9-15)22(25)26)13-18(14)19-20(27)23(2,3)29-24(4,5)21(19)28/h7-13,22,27H,6H2,1-5H3
InChIKeyQLMVAIZOSSAFON-UHFFFAOYSA-N
XLogP6.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(difluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-[4-(difluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58515680) is 4-[5-[4-(difluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-[4-(difluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-[4-(difluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(-c2ccc(C(F)F)cc2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-[4-(difluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is QLMVAIZOSSAFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2O3/c1-6-14-7-12-17(15-8-10-16(11-9-15)22(25)26)13-18(14)19-20(27)23(2,3)29-24(4,5)21(19)28/h7-13,22,27H,6H2,1-5H3.
What are the key properties of 4-[5-[4-(difluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-[4-(difluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 400.47 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(difluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58515680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).