2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid

C36H28F2O3S — CID 10257598

IUPAC2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC=C(c2ccc(-c3cccc(F)c3)cc2)c2ccc(-c3cccc(F)c3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C36H28F2O3S/c1-24-20-33(16-17-35(24)41-23-36(39)40)42-19-18-34(27-12-8-25(9-13-27)29-4-2-6-31(37)21-29)28-14-10-26(11-15-28)30-5-3-7-32(38)22-30/h2-18,20-22H,19,23H2,1H3,(H,39,40)
InChIKeySIVIFLATVSDYMY-UHFFFAOYSA-N
MW578.68 g/mol
LogP9.29
Rot. Bonds10

About 2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 10257598) has the molecular formula C36H28F2O3S and a molecular weight of 578.68 g/mol. Its IUPAC name is 2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID10257598
Molecular FormulaC36H28F2O3S
Molecular Weight578.68 g/mol
Exact Mass578.17
IUPAC Name2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC=C(c2ccc(-c3cccc(F)c3)cc2)c2ccc(-c3cccc(F)c3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C36H28F2O3S/c1-24-20-33(16-17-35(24)41-23-36(39)40)42-19-18-34(27-12-8-25(9-13-27)29-4-2-6-31(37)21-29)28-14-10-26(11-15-28)30-5-3-7-32(38)22-30/h2-18,20-22H,19,23H2,1H3,(H,39,40)
InChIKeySIVIFLATVSDYMY-UHFFFAOYSA-N
XLogP9.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (CID 10257598) is 2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCC=C(c2ccc(-c3cccc(F)c3)cc2)c2ccc(-c3cccc(F)c3)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is SIVIFLATVSDYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F2O3S/c1-24-20-33(16-17-35(24)41-23-36(39)40)42-19-18-34(27-12-8-25(9-13-27)29-4-2-6-31(37)21-29)28-14-10-26(11-15-28)30-5-3-7-32(38)22-30/h2-18,20-22H,19,23H2,1H3,(H,39,40).
What are the key properties of 2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 578.68 g/mol, XLogP of 9.29, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 10257598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).