2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid

C24H21IO3S — CID 68577754

IUPAC2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCc1ccccc1C(=CCSc1ccc(OCC(=O)O)cc1I)c1ccccc1
InChIInChI=1S/C24H21IO3S/c1-17-7-5-6-10-20(17)21(18-8-3-2-4-9-18)13-14-29-23-12-11-19(15-22(23)25)28-16-24(26)27/h2-13,15H,14,16H2,1H3,(H,26,27)
InChIKeyCTHVSWULXGNVAO-UHFFFAOYSA-N
MW516.40 g/mol
LogP6.29
Rot. Bonds8

About 2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid

2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 68577754) has the molecular formula C24H21IO3S and a molecular weight of 516.40 g/mol. Its IUPAC name is 2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID68577754
Molecular FormulaC24H21IO3S
Molecular Weight516.40 g/mol
Exact Mass516.03
IUPAC Name2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCc1ccccc1C(=CCSc1ccc(OCC(=O)O)cc1I)c1ccccc1
InChIInChI=1S/C24H21IO3S/c1-17-7-5-6-10-20(17)21(18-8-3-2-4-9-18)13-14-29-23-12-11-19(15-22(23)25)28-16-24(26)27/h2-13,15H,14,16H2,1H3,(H,26,27)
InChIKeyCTHVSWULXGNVAO-UHFFFAOYSA-N
XLogP6.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid
CID 68575537
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-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 91028088
2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68575166
2-[3-iodo-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575854
2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68577510
2-[4-[(Z)-3-(2-methylphenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
CID 10457266
2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68575696
2-[4-[(Z)-3-(3-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68574901
2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 91449682
2-[3-chloro-4-[3-(4-ethoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575375

Frequently Asked Questions

What is the IUPAC name of 2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (CID 68577754) is 2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is Cc1ccccc1C(=CCSc1ccc(OCC(=O)O)cc1I)c1ccccc1.
What is the InChIKey of 2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is CTHVSWULXGNVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IO3S/c1-17-7-5-6-10-20(17)21(18-8-3-2-4-9-18)13-14-29-23-12-11-19(15-22(23)25)28-16-24(26)27/h2-13,15H,14,16H2,1H3,(H,26,27).
What are the key properties of 2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 516.40 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 68577754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).