4-[4-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C21H22Cl2O3S — CID 59562647

IUPAC4-[4-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1cc(-c2cc(Cl)sc2Cl)ccc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C21H22Cl2O3S/c1-6-11-9-12(14-10-15(22)27-19(14)23)7-8-13(11)16-17(24)20(2,3)26-21(4,5)18(16)25/h7-10,24H,6H2,1-5H3
InChIKeyHHAZMYWQEBCVCN-UHFFFAOYSA-N
MW425.38 g/mol
LogP6.71
Rot. Bonds3

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

4-[4-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 59562647) has the molecular formula C21H22Cl2O3S and a molecular weight of 425.38 g/mol. Its IUPAC name is 4-[4-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-[4-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID59562647
Molecular FormulaC21H22Cl2O3S
Molecular Weight425.38 g/mol
Exact Mass424.07
IUPAC Name4-[4-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCCc1cc(-c2cc(Cl)sc2Cl)ccc1C1=C(O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C21H22Cl2O3S/c1-6-11-9-12(14-10-15(22)27-19(14)23)7-8-13(11)16-17(24)20(2,3)26-21(4,5)18(16)25/h7-10,24H,6H2,1-5H3
InChIKeyHHAZMYWQEBCVCN-UHFFFAOYSA-N
XLogP6.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.38
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-[4-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 59562647) is 4-[4-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-[4-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-[4-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is CCc1cc(-c2cc(Cl)sc2Cl)ccc1C1=C(O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[4-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is HHAZMYWQEBCVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2O3S/c1-6-11-9-12(14-10-15(22)27-19(14)23)7-8-13(11)16-17(24)20(2,3)26-21(4,5)18(16)25/h7-10,24H,6H2,1-5H3.
What are the key properties of 4-[4-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-[4-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 425.38 g/mol, XLogP of 6.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dichlorothiophen-3-yl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 59562647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).