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

C22H22ClFO3 — CID 58515857

IUPAC4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H22ClFO3/c1-12-6-7-13(14-8-9-16(23)17(24)11-14)10-15(12)18-19(25)21(2,3)27-22(4,5)20(18)26/h6-11,25H,1-5H3
InChIKeyVSJIPVOCUGIXLI-UHFFFAOYSA-N
MW388.87 g/mol
LogP5.88
Rot. Bonds2

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

4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58515857) has the molecular formula C22H22ClFO3 and a molecular weight of 388.87 g/mol. Its IUPAC name is 4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58515857
Molecular FormulaC22H22ClFO3
Molecular Weight388.87 g/mol
Exact Mass388.12
IUPAC Name4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H22ClFO3/c1-12-6-7-13(14-8-9-16(23)17(24)11-14)10-15(12)18-19(25)21(2,3)27-22(4,5)20(18)26/h6-11,25H,1-5H3
InChIKeyVSJIPVOCUGIXLI-UHFFFAOYSA-N
XLogP5.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.87
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-chloro-2-methylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-methyl-2H-pyran-5-one
CID 18408404
4-[4-(3,4-Difluorophenyl)-2-ethylphenyl]-5-hydroxy-2-(methoxymethyl)-2,6,6-trimethylpyran-3-one
CID 42622980
4-(4'-Chloro-4-ethyl-2'-fluorobiphenyl-3-yl)-2,2,6,6-tetramethyl-pyran-3,5-dione
CID 53235547
3-[5-Chloro-4-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 54741300
3-[4-(4-Chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-8-(trifluoromethyl)-1-oxaspiro[4.5]dec-3-en-2-one
CID 54741344
2-Tert-butoxy-2-(1-(4-chlorophenyl)-6-fluoro-3-methylnaphthalen-2-yl)acetic acid
CID 56602524
3-[6-Chloro-3-(4-fluorophenyl)-2-methylphenyl]-4-hydroxy-1-oxaspiro[4.4]non-3-en-2-one
CID 58436295
2-[5-(4-Chloro-3-fluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502792
2-[5-(4-Chloro-2-fluorophenyl)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58502800
3-[5-(4-Chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]non-3-en-2-one
CID 58509670
(1R,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]nona-3,6-dien-2-one
CID 58509711
5-Hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(3,4,5-trifluorophenyl)phenyl]pyran-3-one
CID 58515660

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58515857) is 4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is Cc1ccc(-c2ccc(Cl)c(F)c2)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is VSJIPVOCUGIXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFO3/c1-12-6-7-13(14-8-9-16(23)17(24)11-14)10-15(12)18-19(25)21(2,3)27-22(4,5)20(18)26/h6-11,25H,1-5H3.
What are the key properties of 4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 388.87 g/mol, XLogP of 5.88, 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-tetramethylpyran-3-one is sourced from PubChem (CID 58515857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).