5-[(2-tert-butyl-1-benzofuran-3-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one

C31H30O4S — CID 54688106

IUPAC5-[(2-tert-butyl-1-benzofuran-3-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCC(C)(C)c1oc2ccccc2c1SC1=C(O)CC(CCc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C31H30O4S/c1-30(2,3)28-26(23-16-10-11-17-25(23)34-28)36-27-24(32)20-31(35-29(27)33,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,32H,18-20H2,1-3H3
InChIKeyHVOXXRRBBUFZBL-UHFFFAOYSA-N
MW498.64 g/mol
LogP8.07
Rot. Bonds6

About 5-[(2-tert-butyl-1-benzofuran-3-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one

5-[(2-tert-butyl-1-benzofuran-3-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (PubChem CID 54688106) has the molecular formula C31H30O4S and a molecular weight of 498.64 g/mol. Its IUPAC name is 5-[(2-tert-butyl-1-benzofuran-3-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name5-[(2-tert-butyl-1-benzofuran-3-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
PubChem CID54688106
Molecular FormulaC31H30O4S
Molecular Weight498.64 g/mol
Exact Mass498.19
IUPAC Name5-[(2-tert-butyl-1-benzofuran-3-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCC(C)(C)c1oc2ccccc2c1SC1=C(O)CC(CCc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C31H30O4S/c1-30(2,3)28-26(23-16-10-11-17-25(23)34-28)36-27-24(32)20-31(35-29(27)33,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,32H,18-20H2,1-3H3
InChIKeyHVOXXRRBBUFZBL-UHFFFAOYSA-N
XLogP8.07
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.64
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-tert-butylbenzofuran-2-yl)sulfanyl-4-hydroxy-2-phenethyl-2-phenyl-3H-pyran-6-one
CID 54688104
(R)-2-Acetylsulfanyl-3-dibenzofuran-2-yl-propionic acid
CID 9839836
(R)-2-Benzoylsulfanyl-3-dibenzofuran-2-yl-propionic acid
CID 10110056
(2S)-2-acetylsulfanyl-3-dibenzofuran-2-ylpropanoic acid
CID 9944671
(2S)-2-benzoylsulfanyl-3-dibenzofuran-2-ylpropanoic acid
CID 10270879
2-[2-(3-Tert-butylphenyl)-1-benzofuran-5-yl]acetic acid
CID 155329337
1-[2-(5-Fluoro-2-methylsulfanyl-1-benzofuran-3-yl)ethynyl]cyclohexan-1-ol
CID 44622904
5-(4-Fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran
CID 57498451
3-Ethylsulfanyl-2-(4-fluorophenyl)-5-phenyl-1-benzofuran
CID 91113340
2-(3-Ethylsulfanyl-5-fluoro-1-benzofuran-2-yl)acetic acid
CID 91175824
2-(5-Fluoro-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid
CID 91560835
2-(4-Fluorophenyl)-3-methylsulfanyl-5-phenyl-1-benzofuran
CID 91573025

Frequently Asked Questions

What is the IUPAC name of 5-[(2-tert-butyl-1-benzofuran-3-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The IUPAC name of 5-[(2-tert-butyl-1-benzofuran-3-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (CID 54688106) is 5-[(2-tert-butyl-1-benzofuran-3-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.
What is the SMILES notation for 5-[(2-tert-butyl-1-benzofuran-3-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The canonical SMILES for 5-[(2-tert-butyl-1-benzofuran-3-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is CC(C)(C)c1oc2ccccc2c1SC1=C(O)CC(CCc2ccccc2)(c2ccccc2)OC1=O.
What is the InChIKey of 5-[(2-tert-butyl-1-benzofuran-3-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The InChIKey is HVOXXRRBBUFZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O4S/c1-30(2,3)28-26(23-16-10-11-17-25(23)34-28)36-27-24(32)20-31(35-29(27)33,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,32H,18-20H2,1-3H3.
What are the key properties of 5-[(2-tert-butyl-1-benzofuran-3-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
5-[(2-tert-butyl-1-benzofuran-3-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one has a molecular weight of 498.64 g/mol, XLogP of 8.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-tert-butyl-1-benzofuran-3-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is sourced from PubChem (CID 54688106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).