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

C24H26ClFO3 — CID 58515764

IUPAC4-[5-(4-chloro-2-fluoro-3-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(-c2ccc(Cl)c(C)c2F)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H26ClFO3/c1-7-14-8-9-15(16-10-11-18(25)13(2)20(16)26)12-17(14)19-21(27)23(3,4)29-24(5,6)22(19)28/h8-12,27H,7H2,1-6H3
InChIKeyXQUJQIPXLIOISK-UHFFFAOYSA-N
MW416.92 g/mol
LogP6.44
Rot. Bonds3

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

4-[5-(4-chloro-2-fluoro-3-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58515764) has the molecular formula C24H26ClFO3 and a molecular weight of 416.92 g/mol. Its IUPAC name is 4-[5-(4-chloro-2-fluoro-3-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-(4-chloro-2-fluoro-3-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58515764
Molecular FormulaC24H26ClFO3
Molecular Weight416.92 g/mol
Exact Mass416.16
IUPAC Name4-[5-(4-chloro-2-fluoro-3-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(-c2ccc(Cl)c(C)c2F)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C24H26ClFO3/c1-7-14-8-9-15(16-10-11-18(25)13(2)20(16)26)12-17(14)19-21(27)23(3,4)29-24(5,6)22(19)28/h8-12,27H,7H2,1-6H3
InChIKeyXQUJQIPXLIOISK-UHFFFAOYSA-N
XLogP6.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.92
LogP ≤ 56.44
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-2-fluoro-3-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-(4-chloro-2-fluoro-3-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58515764) is 4-[5-(4-chloro-2-fluoro-3-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-(4-chloro-2-fluoro-3-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-(4-chloro-2-fluoro-3-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(-c2ccc(Cl)c(C)c2F)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-(4-chloro-2-fluoro-3-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is XQUJQIPXLIOISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFO3/c1-7-14-8-9-15(16-10-11-18(25)13(2)20(16)26)12-17(14)19-21(27)23(3,4)29-24(5,6)22(19)28/h8-12,27H,7H2,1-6H3.
What are the key properties of 4-[5-(4-chloro-2-fluoro-3-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-(4-chloro-2-fluoro-3-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 416.92 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chloro-2-fluoro-3-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58515764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).