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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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).