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

C26H26O3S — CID 68574901

IUPAC2-[4-[(Z)-3-(3-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
SMILESCCc1cccc(/C(=C\CSc2ccc(OCC(=O)O)cc2C)c2ccccc2)c1
InChIInChI=1S/C26H26O3S/c1-3-20-8-7-11-22(17-20)24(21-9-5-4-6-10-21)14-15-30-25-13-12-23(16-19(25)2)29-18-26(27)28/h4-14,16-17H,3,15,18H2,1-2H3,(H,27,28)/b24-14-
InChIKeyLGOQJXIGFNPQBE-OYKKKHCWSA-N
MW418.56 g/mol
LogP6.24
Rot. Bonds9

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

2-[4-[(Z)-3-(3-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid (PubChem CID 68574901) has the molecular formula C26H26O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[4-[(Z)-3-(3-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-3-(3-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
PubChem CID68574901
Molecular FormulaC26H26O3S
Molecular Weight418.56 g/mol
Exact Mass418.16
IUPAC Name2-[4-[(Z)-3-(3-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
SMILESCCc1cccc(/C(=C\CSc2ccc(OCC(=O)O)cc2C)c2ccccc2)c1
InChIInChI=1S/C26H26O3S/c1-3-20-8-7-11-22(17-20)24(21-9-5-4-6-10-21)14-15-30-25-13-12-23(16-19(25)2)29-18-26(27)28/h4-14,16-17H,3,15,18H2,1-2H3,(H,27,28)/b24-14-
InChIKeyLGOQJXIGFNPQBE-OYKKKHCWSA-N
XLogP6.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68575696
2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68575166
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-[3-chloro-4-[3-(3-ethoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575655
2-[3-iodo-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575854
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-(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-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid
CID 68575537
2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 91028088

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-(3-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-3-(3-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid (CID 68574901) is 2-[4-[(Z)-3-(3-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-3-(3-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-3-(3-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid is CCc1cccc(/C(=C\CSc2ccc(OCC(=O)O)cc2C)c2ccccc2)c1.
What is the InChIKey of 2-[4-[(Z)-3-(3-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid?
The InChIKey is LGOQJXIGFNPQBE-OYKKKHCWSA-N. The full InChI is InChI=1S/C26H26O3S/c1-3-20-8-7-11-22(17-20)24(21-9-5-4-6-10-21)14-15-30-25-13-12-23(16-19(25)2)29-18-26(27)28/h4-14,16-17H,3,15,18H2,1-2H3,(H,27,28)/b24-14-.
What are the key properties of 2-[4-[(Z)-3-(3-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid?
2-[4-[(Z)-3-(3-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid has a molecular weight of 418.56 g/mol, XLogP of 6.24, 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-(3-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid is sourced from PubChem (CID 68574901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).