2-[4-[(Z)-3-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid

C29H23FO3S — CID 10344656

IUPAC2-[4-[(Z)-3-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SC/C=C(/c2ccc(-c3ccccc3)cc2)c2ccccc2F)cc1
InChIInChI=1S/C29H23FO3S/c30-28-9-5-4-8-27(28)26(23-12-10-22(11-13-23)21-6-2-1-3-7-21)18-19-34-25-16-14-24(15-17-25)33-20-29(31)32/h1-18H,19-20H2,(H,31,32)/b26-18-
InChIKeyAOKXYAABWCCYOS-ITYLOYPMSA-N
MW470.57 g/mol
LogP7.18
Rot. Bonds9

About 2-[4-[(Z)-3-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid

2-[4-[(Z)-3-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 10344656) has the molecular formula C29H23FO3S and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[4-[(Z)-3-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-3-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID10344656
Molecular FormulaC29H23FO3S
Molecular Weight470.57 g/mol
Exact Mass470.14
IUPAC Name2-[4-[(Z)-3-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SC/C=C(/c2ccc(-c3ccccc3)cc2)c2ccccc2F)cc1
InChIInChI=1S/C29H23FO3S/c30-28-9-5-4-8-27(28)26(23-12-10-22(11-13-23)21-6-2-1-3-7-21)18-19-34-25-16-14-24(15-17-25)33-20-29(31)32/h1-18H,19-20H2,(H,31,32)/b26-18-
InChIKeyAOKXYAABWCCYOS-ITYLOYPMSA-N
XLogP7.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(Z)-3-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid with MolForge

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Related Compounds

2-[2-methyl-4-[(1R)-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145984841
2-(2-Methyl-4-(2-(methylthiomethoxy)-4-(4-(trifluoromethyl)phenyl)butylthio)phenoxy)acetic acid
CID 11190685
2-(4-(2-(Benzyloxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11225910
2-[2-Methyl-4-({2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl}sulfanyl)phenoxy]acetic acid
CID 11246863
2-(4-(2-Ethoxy-4-(4-(trifluoromethyl)phenyl)butylthio)-2-methylphenoxy)acetic acid
CID 11351221
2-(2-methyl-4-{[(2E)-3-phenyl-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl]sulfanyl}phenoxy)acetic acid
CID 11352276
2-[2-Methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenoxy]acetic acid
CID 11405204
2-(4-(4-(4-(Trifluoromethyl)benzyloxy)benzylthio)-2-methylphenoxy)acetic acid
CID 22280155
2-[2-Methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 24808475
2-[4-[[3,5-Bis[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 44411767
2-[4-[[3-(2-Fluorophenyl)phenyl]methoxy]phenyl]sulfonylacetic acid
CID 145965138
2-[4-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]phenyl]sulfanylacetic acid
CID 145971779

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-3-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid (CID 10344656) is 2-[4-[(Z)-3-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-3-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-3-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid is O=C(O)COc1ccc(SC/C=C(/c2ccc(-c3ccccc3)cc2)c2ccccc2F)cc1.
What is the InChIKey of 2-[4-[(Z)-3-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is AOKXYAABWCCYOS-ITYLOYPMSA-N. The full InChI is InChI=1S/C29H23FO3S/c30-28-9-5-4-8-27(28)26(23-12-10-22(11-13-23)21-6-2-1-3-7-21)18-19-34-25-16-14-24(15-17-25)33-20-29(31)32/h1-18H,19-20H2,(H,31,32)/b26-18-.
What are the key properties of 2-[4-[(Z)-3-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid?
2-[4-[(Z)-3-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 470.57 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-3-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 10344656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).