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

C24H20F2O3S — CID 10477552

IUPAC2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC=C(c2ccc(F)cc2)c2ccc(F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C24H20F2O3S/c1-16-14-21(10-11-23(16)29-15-24(27)28)30-13-12-22(17-2-6-19(25)7-3-17)18-4-8-20(26)9-5-18/h2-12,14H,13,15H2,1H3,(H,27,28)
InChIKeyPZXWNDCPWDWANP-UHFFFAOYSA-N
MW426.48 g/mol
LogP5.96
Rot. Bonds8

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

2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 10477552) has the molecular formula C24H20F2O3S and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID10477552
Molecular FormulaC24H20F2O3S
Molecular Weight426.48 g/mol
Exact Mass426.11
IUPAC Name2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC=C(c2ccc(F)cc2)c2ccc(F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C24H20F2O3S/c1-16-14-21(10-11-23(16)29-15-24(27)28)30-13-12-22(17-2-6-19(25)7-3-17)18-4-8-20(26)9-5-18/h2-12,14H,13,15H2,1H3,(H,27,28)
InChIKeyPZXWNDCPWDWANP-UHFFFAOYSA-N
XLogP5.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Seladelpar
CID 11236126
2-(2-Methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 11418941
(R)-2-(2-methyl-4-(2-((4-(trifluoromethyl)phenoxy)methyl)butylthio)phenoxy)acetic acid
CID 16726113
2-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 53359023
Phenoxyacetic acid-ether, 11
CID 44143318
2-[2-methyl-4-[(1R)-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145984841
2-(4-(4-(4-(Trifluoromethyl)benzyloxy)benzylthio)-5-methoxy-2-methylphenoxy)acetic acid
CID 10174350
{4-[3,3-Bis-(4-bromo-phenyl)-allylsulfanyl]-2-methyl-phenoxy}-acetic acid
CID 10370262
2-(4-(2-(Ethoxymethyl)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11155356
2-(2-Methyl-4-(2-(methylthiomethoxy)-4-(4-(trifluoromethyl)phenyl)butylthio)phenoxy)acetic acid
CID 11190685
2-[4-[2-[(4-Chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11211156
2-(4-(2-(Benzyloxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11225910

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (CID 10477552) is 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(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-methylphenoxy]acetic acid?
The InChIKey is PZXWNDCPWDWANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2O3S/c1-16-14-21(10-11-23(16)29-15-24(27)28)30-13-12-22(17-2-6-19(25)7-3-17)18-4-8-20(26)9-5-18/h2-12,14H,13,15H2,1H3,(H,27,28).
What are the key properties of 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 426.48 g/mol, XLogP of 5.96, 8 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-methylphenoxy]acetic acid is sourced from PubChem (CID 10477552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).