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

C26H22O4S — CID 54690954

IUPAC4-hydroxy-6-(4-phenoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2ccc(Oc3ccccc3)cc2)oc1=O
InChIInChI=1S/C26H22O4S/c1-17(2)21-10-6-7-11-24(21)31-25-22(27)16-23(30-26(25)28)18-12-14-20(15-13-18)29-19-8-4-3-5-9-19/h3-17,27H,1-2H3
InChIKeyOKEFPEAFBCSEQY-UHFFFAOYSA-N
MW430.53 g/mol
LogP7.08
Rot. Bonds6

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

4-hydroxy-6-(4-phenoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (PubChem CID 54690954) has the molecular formula C26H22O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-hydroxy-6-(4-phenoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(4-phenoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
PubChem CID54690954
Molecular FormulaC26H22O4S
Molecular Weight430.53 g/mol
Exact Mass430.12
IUPAC Name4-hydroxy-6-(4-phenoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
SMILESCC(C)c1ccccc1Sc1c(O)cc(-c2ccc(Oc3ccccc3)cc2)oc1=O
InChIInChI=1S/C26H22O4S/c1-17(2)21-10-6-7-11-24(21)31-25-22(27)16-23(30-26(25)28)18-12-14-20(15-13-18)29-19-8-4-3-5-9-19/h3-17,27H,1-2H3
InChIKeyOKEFPEAFBCSEQY-UHFFFAOYSA-N
XLogP7.08
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-(4-((6-hydroxy-2-(2-isopropylphenyl)benzo[b]thiophen-3-yl)oxy)phenyl)acrylic acid
CID 77105904
(E)-3-(4-((2-(2-ethylphenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy) phenyl)-acrylic acid
CID 78323328
5-[(2-Tert-butyl-5-methylphenyl)sulfanyl]-6-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-2,3-dihydro-4h-pyran-4-one
CID 54682310
(E)-3-(4-((6-hydroxy-2-(o-tolyl)benzo-[b]thiophen-3-yl)oxy)-phenyl)acrylic acid
CID 78322066
(E)-3-(4-((6-hydroxy-2-(4-hydroxyphenyl)-benzo[b]thiophen-3-yl)oxy)phenyl)but-2-enoic acid
CID 78322377
(E)-3-(4-((6-hydroxy-2-(4-methoxyphenyl)benzo[b]thiophen-3-yl)oxy)phenyl)acrylic acid
CID 78322380
(E)-3-(4-((6-hydroxy-2-(4-hydroxyphenyl)-benzo[b]thiophen-3-yl)oxy)phenyl)-2-methylacrylic acid
CID 78322701
5-[(2-Tert-butyl-5-methylphenyl)sulfanyl]-6-hydroxy-2-(4-hydroxyphenyl)-2-(2-phenylethyl)-2,3-dihydro-4h-pyran-4-one
CID 54687995
4-Hydroxy-3-(2-isopropyl-phenylsulfanyl)-6-(4-methoxy-phenyl)-pyran-2-one
CID 54681226
4-Hydroxy-6-(3-hydroxy-phenyl)-3-(2-isopropyl-phenylsulfanyl)-pyran-2-one
CID 54681327
4-Hydroxy-6-(4-hydroxy-phenyl)-3-(2-isopropyl-phenylsulfanyl)-pyran-2-one
CID 54718682
(E)-3-(4-((2-(2-(sec-butyl)phenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy)phenyl)acrylic acid
CID 90372450

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(4-phenoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The IUPAC name of 4-hydroxy-6-(4-phenoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one (CID 54690954) is 4-hydroxy-6-(4-phenoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(4-phenoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-(4-phenoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(Oc3ccccc3)cc2)oc1=O.
What is the InChIKey of 4-hydroxy-6-(4-phenoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
The InChIKey is OKEFPEAFBCSEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4S/c1-17(2)21-10-6-7-11-24(21)31-25-22(27)16-23(30-26(25)28)18-12-14-20(15-13-18)29-19-8-4-3-5-9-19/h3-17,27H,1-2H3.
What are the key properties of 4-hydroxy-6-(4-phenoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one?
4-hydroxy-6-(4-phenoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one has a molecular weight of 430.53 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(4-phenoxyphenyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one is sourced from PubChem (CID 54690954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).