2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid

C25H23FO4S — CID 68800042

IUPAC2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SCc1ccc(C=Cc2cccc(F)c2)cc1
InChIInChI=1S/C25H23FO4S/c1-17-12-24(23(29-2)14-22(17)30-15-25(27)28)31-16-20-10-7-18(8-11-20)6-9-19-4-3-5-21(26)13-19/h3-14H,15-16H2,1-2H3,(H,27,28)
InChIKeyQPQVDUHBPMLTTD-UHFFFAOYSA-N
MW438.52 g/mol
LogP6.07
Rot. Bonds9

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

2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid (PubChem CID 68800042) has the molecular formula C25H23FO4S and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
PubChem CID68800042
Molecular FormulaC25H23FO4S
Molecular Weight438.52 g/mol
Exact Mass438.13
IUPAC Name2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SCc1ccc(C=Cc2cccc(F)c2)cc1
InChIInChI=1S/C25H23FO4S/c1-17-12-24(23(29-2)14-22(17)30-15-25(27)28)31-16-20-10-7-18(8-11-20)6-9-19-4-3-5-21(26)13-19/h3-14H,15-16H2,1-2H3,(H,27,28)
InChIKeyQPQVDUHBPMLTTD-UHFFFAOYSA-N
XLogP6.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid (CID 68800042) is 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid is COc1cc(OCC(=O)O)c(C)cc1SCc1ccc(C=Cc2cccc(F)c2)cc1.
What is the InChIKey of 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid?
The InChIKey is QPQVDUHBPMLTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FO4S/c1-17-12-24(23(29-2)14-22(17)30-15-25(27)28)31-16-20-10-7-18(8-11-20)6-9-19-4-3-5-21(26)13-19/h3-14H,15-16H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid?
2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid has a molecular weight of 438.52 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[2-(3-fluorophenyl)ethenyl]phenyl]methylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid is sourced from PubChem (CID 68800042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).