methyl 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetate

C26H25FO4S — CID 69471222

IUPACmethyl 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetate
SMILESCOC(=O)COc1cc(OC)c(SCc2ccc(C=Cc3cccc(F)c3)cc2)cc1C
InChIInChI=1S/C26H25FO4S/c1-18-13-25(24(29-2)15-23(18)31-16-26(28)30-3)32-17-21-11-8-19(9-12-21)7-10-20-5-4-6-22(27)14-20/h4-15H,16-17H2,1-3H3
InChIKeyAFDHECXZDCGDCN-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.16
Rot. Bonds9

About methyl 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetate

methyl 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetate (PubChem CID 69471222) has the molecular formula C26H25FO4S and a molecular weight of 452.55 g/mol. Its IUPAC name is methyl 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetate
PubChem CID69471222
Molecular FormulaC26H25FO4S
Molecular Weight452.55 g/mol
Exact Mass452.15
IUPAC Namemethyl 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetate
SMILESCOC(=O)COc1cc(OC)c(SCc2ccc(C=Cc3cccc(F)c3)cc2)cc1C
InChIInChI=1S/C26H25FO4S/c1-18-13-25(24(29-2)15-23(18)31-16-26(28)30-3)32-17-21-11-8-19(9-12-21)7-10-20-5-4-6-22(27)14-20/h4-15H,16-17H2,1-3H3
InChIKeyAFDHECXZDCGDCN-UHFFFAOYSA-N
XLogP6.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetate (CID 69471222) is methyl 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetate is COC(=O)COc1cc(OC)c(SCc2ccc(C=Cc3cccc(F)c3)cc2)cc1C.
What is the InChIKey of methyl 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetate?
The InChIKey is AFDHECXZDCGDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FO4S/c1-18-13-25(24(29-2)15-23(18)31-16-26(28)30-3)32-17-21-11-8-19(9-12-21)7-10-20-5-4-6-22(27)14-20/h4-15H,16-17H2,1-3H3.
What are the key properties of methyl 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetate?
methyl 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetate has a molecular weight of 452.55 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetate is sourced from PubChem (CID 69471222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).