2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid

C24H21FO3S — CID 68575696

IUPAC2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1SC/C=C(/c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C24H21FO3S/c1-17-14-21(28-16-24(26)27)10-11-23(17)29-13-12-22(18-6-3-2-4-7-18)19-8-5-9-20(25)15-19/h2-12,14-15H,13,16H2,1H3,(H,26,27)/b22-12-
InChIKeyRASOEHVWHFPSMK-UUYOSTAYSA-N
MW408.49 g/mol
LogP5.82
Rot. Bonds8

About 2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid

2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid (PubChem CID 68575696) has the molecular formula C24H21FO3S and a molecular weight of 408.49 g/mol. Its IUPAC name is 2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
PubChem CID68575696
Molecular FormulaC24H21FO3S
Molecular Weight408.49 g/mol
Exact Mass408.12
IUPAC Name2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1SC/C=C(/c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C24H21FO3S/c1-17-14-21(28-16-24(26)27)10-11-23(17)29-13-12-22(18-6-3-2-4-7-18)19-8-5-9-20(25)15-19/h2-12,14-15H,13,16H2,1H3,(H,26,27)/b22-12-
InChIKeyRASOEHVWHFPSMK-UUYOSTAYSA-N
XLogP5.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[(Z)-3-(3-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68574901
2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68577510
2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 91449682
2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68575166
2-[3-chloro-4-[3-(3-ethoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575655
2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68577754
2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575449
2-[4-[(Z)-3-(4-ethoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid
CID 68575932
2-[3-chloro-4-[3-(4-ethoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575375
2-[3-iodo-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575854
2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 91028088
2-[3-bromo-4-[3-phenyl-3-[4-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575232

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid (CID 68575696) is 2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1SC/C=C(/c1ccccc1)c1cccc(F)c1.
What is the InChIKey of 2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid?
The InChIKey is RASOEHVWHFPSMK-UUYOSTAYSA-N. The full InChI is InChI=1S/C24H21FO3S/c1-17-14-21(28-16-24(26)27)10-11-23(17)29-13-12-22(18-6-3-2-4-7-18)19-8-5-9-20(25)15-19/h2-12,14-15H,13,16H2,1H3,(H,26,27)/b22-12-.
What are the key properties of 2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid?
2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid has a molecular weight of 408.49 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid is sourced from PubChem (CID 68575696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).