4-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C23H23Cl2FO3 — CID 58515774

IUPAC4-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(-c2c(F)cc(Cl)cc2Cl)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H23Cl2FO3/c1-6-12-7-8-13(18-16(25)10-14(24)11-17(18)26)9-15(12)19-20(27)22(2,3)29-23(4,5)21(19)28/h7-11,27H,6H2,1-5H3
InChIKeySXZIIMMLVNGSNB-UHFFFAOYSA-N
MW437.34 g/mol
LogP6.79
Rot. Bonds3

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

4-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 58515774) has the molecular formula C23H23Cl2FO3 and a molecular weight of 437.34 g/mol. Its IUPAC name is 4-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID58515774
Molecular FormulaC23H23Cl2FO3
Molecular Weight437.34 g/mol
Exact Mass436.10
IUPAC Name4-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1ccc(-c2c(F)cc(Cl)cc2Cl)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H23Cl2FO3/c1-6-12-7-8-13(18-16(25)10-14(24)11-17(18)26)9-15(12)19-20(27)22(2,3)29-23(4,5)21(19)28/h7-11,27H,6H2,1-5H3
InChIKeySXZIIMMLVNGSNB-UHFFFAOYSA-N
XLogP6.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.34
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 58515774) is 4-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1ccc(-c2c(F)cc(Cl)cc2Cl)cc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is SXZIIMMLVNGSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FO3/c1-6-12-7-8-13(18-16(25)10-14(24)11-17(18)26)9-15(12)19-20(27)22(2,3)29-23(4,5)21(19)28/h7-11,27H,6H2,1-5H3.
What are the key properties of 4-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 437.34 g/mol, XLogP of 6.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,4-dichloro-6-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 58515774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).