4-hydroxy-6-(3-phenylmethoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

C27H24O4S — CID 54681404

IUPAC4-hydroxy-6-(3-phenylmethoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2cccc(OCc3ccccc3)c2)oc1=O
InChIInChI=1S/C27H24O4S/c1-18(2)22-13-6-7-14-25(22)32-26-23(28)16-24(31-27(26)29)20-11-8-12-21(15-20)30-17-19-9-4-3-5-10-19/h3-16,18,28H,17H2,1-2H3
InChIKeyJHTFZNYWIOIJAA-UHFFFAOYSA-N
MW444.55 g/mol
LogP6.87
Rot. Bonds7

About 4-hydroxy-6-(3-phenylmethoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one

4-hydroxy-6-(3-phenylmethoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (PubChem CID 54681404) has the molecular formula C27H24O4S and a molecular weight of 444.55 g/mol. Its IUPAC name is 4-hydroxy-6-(3-phenylmethoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(3-phenylmethoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
PubChem CID54681404
Molecular FormulaC27H24O4S
Molecular Weight444.55 g/mol
Exact Mass444.14
IUPAC Name4-hydroxy-6-(3-phenylmethoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2cccc(OCc3ccccc3)c2)oc1=O
InChIInChI=1S/C27H24O4S/c1-18(2)22-13-6-7-14-25(22)32-26-23(28)16-24(31-27(26)29)20-11-8-12-21(15-20)30-17-19-9-4-3-5-10-19/h3-16,18,28H,17H2,1-2H3
InChIKeyJHTFZNYWIOIJAA-UHFFFAOYSA-N
XLogP6.87
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(3-phenylmethoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The IUPAC name of 4-hydroxy-6-(3-phenylmethoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (CID 54681404) is 4-hydroxy-6-(3-phenylmethoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(3-phenylmethoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-(3-phenylmethoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(OCc3ccccc3)c2)oc1=O.
What is the InChIKey of 4-hydroxy-6-(3-phenylmethoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The InChIKey is JHTFZNYWIOIJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O4S/c1-18(2)22-13-6-7-14-25(22)32-26-23(28)16-24(31-27(26)29)20-11-8-12-21(15-20)30-17-19-9-4-3-5-10-19/h3-16,18,28H,17H2,1-2H3.
What are the key properties of 4-hydroxy-6-(3-phenylmethoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
4-hydroxy-6-(3-phenylmethoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one has a molecular weight of 444.55 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(3-phenylmethoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is sourced from PubChem (CID 54681404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).