4-hydroxy-6-[4-(2-phenylethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

C28H26O4S — CID 54690955

IUPAC4-hydroxy-6-[4-(2-phenylethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2ccc(OCCc3ccccc3)cc2)oc1=O
InChIInChI=1S/C28H26O4S/c1-19(2)23-10-6-7-11-26(23)33-27-24(29)18-25(32-28(27)30)21-12-14-22(15-13-21)31-17-16-20-8-4-3-5-9-20/h3-15,18-19,29H,16-17H2,1-2H3
InChIKeyVKCUYLWSAISTCK-UHFFFAOYSA-N
MW458.58 g/mol
LogP6.91
Rot. Bonds8

About 4-hydroxy-6-[4-(2-phenylethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

4-hydroxy-6-[4-(2-phenylethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (PubChem CID 54690955) has the molecular formula C28H26O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 4-hydroxy-6-[4-(2-phenylethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[4-(2-phenylethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
PubChem CID54690955
Molecular FormulaC28H26O4S
Molecular Weight458.58 g/mol
Exact Mass458.16
IUPAC Name4-hydroxy-6-[4-(2-phenylethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2ccc(OCCc3ccccc3)cc2)oc1=O
InChIInChI=1S/C28H26O4S/c1-19(2)23-10-6-7-11-26(23)33-27-24(29)18-25(32-28(27)30)21-12-14-22(15-13-21)31-17-16-20-8-4-3-5-9-20/h3-15,18-19,29H,16-17H2,1-2H3
InChIKeyVKCUYLWSAISTCK-UHFFFAOYSA-N
XLogP6.91
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[4-(2-phenylethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The IUPAC name of 4-hydroxy-6-[4-(2-phenylethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (CID 54690955) is 4-hydroxy-6-[4-(2-phenylethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[4-(2-phenylethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-[4-(2-phenylethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(OCCc3ccccc3)cc2)oc1=O.
What is the InChIKey of 4-hydroxy-6-[4-(2-phenylethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The InChIKey is VKCUYLWSAISTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O4S/c1-19(2)23-10-6-7-11-26(23)33-27-24(29)18-25(32-28(27)30)21-12-14-22(15-13-21)31-17-16-20-8-4-3-5-9-20/h3-15,18-19,29H,16-17H2,1-2H3.
What are the key properties of 4-hydroxy-6-[4-(2-phenylethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
4-hydroxy-6-[4-(2-phenylethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one has a molecular weight of 458.58 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[4-(2-phenylethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is sourced from PubChem (CID 54690955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).