5-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-4-hydroxy-3-(2-phenylethylsulfanyl)pyran-2-one

C26H20Cl2O4S — CID 67616944

IUPAC5-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-4-hydroxy-3-(2-phenylethylsulfanyl)pyran-2-one
SMILESO=c1occ(-c2ccccc2OCc2ccc(Cl)c(Cl)c2)c(O)c1SCCc1ccccc1
InChIInChI=1S/C26H20Cl2O4S/c27-21-11-10-18(14-22(21)28)15-31-23-9-5-4-8-19(23)20-16-32-26(30)25(24(20)29)33-13-12-17-6-2-1-3-7-17/h1-11,14,16,29H,12-13,15H2
InChIKeyLFMSKIOYSJRTRY-UHFFFAOYSA-N
MW499.42 g/mol
LogP7.23
Rot. Bonds8

About 5-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-4-hydroxy-3-(2-phenylethylsulfanyl)pyran-2-one

5-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-4-hydroxy-3-(2-phenylethylsulfanyl)pyran-2-one (PubChem CID 67616944) has the molecular formula C26H20Cl2O4S and a molecular weight of 499.42 g/mol. Its IUPAC name is 5-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-4-hydroxy-3-(2-phenylethylsulfanyl)pyran-2-one.

Molecular Properties

Compound Name5-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-4-hydroxy-3-(2-phenylethylsulfanyl)pyran-2-one
PubChem CID67616944
Molecular FormulaC26H20Cl2O4S
Molecular Weight499.42 g/mol
Exact Mass498.05
IUPAC Name5-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-4-hydroxy-3-(2-phenylethylsulfanyl)pyran-2-one
SMILESO=c1occ(-c2ccccc2OCc2ccc(Cl)c(Cl)c2)c(O)c1SCCc1ccccc1
InChIInChI=1S/C26H20Cl2O4S/c27-21-11-10-18(14-22(21)28)15-31-23-9-5-4-8-19(23)20-16-32-26(30)25(24(20)29)33-13-12-17-6-2-1-3-7-17/h1-11,14,16,29H,12-13,15H2
InChIKeyLFMSKIOYSJRTRY-UHFFFAOYSA-N
XLogP7.23
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.42
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-4-hydroxy-3-(2-phenylethylsulfanyl)pyran-2-one?
The IUPAC name of 5-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-4-hydroxy-3-(2-phenylethylsulfanyl)pyran-2-one (CID 67616944) is 5-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-4-hydroxy-3-(2-phenylethylsulfanyl)pyran-2-one.
What is the SMILES notation for 5-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-4-hydroxy-3-(2-phenylethylsulfanyl)pyran-2-one?
The canonical SMILES for 5-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-4-hydroxy-3-(2-phenylethylsulfanyl)pyran-2-one is O=c1occ(-c2ccccc2OCc2ccc(Cl)c(Cl)c2)c(O)c1SCCc1ccccc1.
What is the InChIKey of 5-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-4-hydroxy-3-(2-phenylethylsulfanyl)pyran-2-one?
The InChIKey is LFMSKIOYSJRTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2O4S/c27-21-11-10-18(14-22(21)28)15-31-23-9-5-4-8-19(23)20-16-32-26(30)25(24(20)29)33-13-12-17-6-2-1-3-7-17/h1-11,14,16,29H,12-13,15H2.
What are the key properties of 5-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-4-hydroxy-3-(2-phenylethylsulfanyl)pyran-2-one?
5-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-4-hydroxy-3-(2-phenylethylsulfanyl)pyran-2-one has a molecular weight of 499.42 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-4-hydroxy-3-(2-phenylethylsulfanyl)pyran-2-one is sourced from PubChem (CID 67616944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).