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

C25H22F2O3S — CID 10071943

IUPAC2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid
SMILESCCc1cc(SCC=C(c2ccc(F)cc2)c2ccc(F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C25H22F2O3S/c1-2-17-15-22(11-12-24(17)30-16-25(28)29)31-14-13-23(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19/h3-13,15H,2,14,16H2,1H3,(H,28,29)
InChIKeyYUSMDNYRBFPBIO-UHFFFAOYSA-N
MW440.51 g/mol
LogP6.21
Rot. Bonds9

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

2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid (PubChem CID 10071943) has the molecular formula C25H22F2O3S and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid
PubChem CID10071943
Molecular FormulaC25H22F2O3S
Molecular Weight440.51 g/mol
Exact Mass440.13
IUPAC Name2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid
SMILESCCc1cc(SCC=C(c2ccc(F)cc2)c2ccc(F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C25H22F2O3S/c1-2-17-15-22(11-12-24(17)30-16-25(28)29)31-14-13-23(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19/h3-13,15H,2,14,16H2,1H3,(H,28,29)
InChIKeyYUSMDNYRBFPBIO-UHFFFAOYSA-N
XLogP6.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 56.21
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-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid (CID 10071943) is 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid is CCc1cc(SCC=C(c2ccc(F)cc2)c2ccc(F)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid?
The InChIKey is YUSMDNYRBFPBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2O3S/c1-2-17-15-22(11-12-24(17)30-16-25(28)29)31-14-13-23(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19/h3-13,15H,2,14,16H2,1H3,(H,28,29).
What are the key properties of 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid?
2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid has a molecular weight of 440.51 g/mol, XLogP of 6.21, 9 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-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid is sourced from PubChem (CID 10071943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).