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

C25H23IO3S — CID 68575537

IUPAC2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid
SMILESCCc1ccccc1/C(=C\CSc1ccc(OCC(=O)O)cc1I)c1ccccc1
InChIInChI=1S/C25H23IO3S/c1-2-18-8-6-7-11-21(18)22(19-9-4-3-5-10-19)14-15-30-24-13-12-20(16-23(24)26)29-17-25(27)28/h3-14,16H,2,15,17H2,1H3,(H,27,28)/b22-14-
InChIKeyHYWOLLRGSGLWDZ-HMAPJEAMSA-N
MW530.43 g/mol
LogP6.54
Rot. Bonds9

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

2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid (PubChem CID 68575537) has the molecular formula C25H23IO3S and a molecular weight of 530.43 g/mol. Its IUPAC name is 2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid
PubChem CID68575537
Molecular FormulaC25H23IO3S
Molecular Weight530.43 g/mol
Exact Mass530.04
IUPAC Name2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid
SMILESCCc1ccccc1/C(=C\CSc1ccc(OCC(=O)O)cc1I)c1ccccc1
InChIInChI=1S/C25H23IO3S/c1-2-18-8-6-7-11-21(18)22(19-9-4-3-5-10-19)14-15-30-24-13-12-20(16-23(24)26)29-17-25(27)28/h3-14,16H,2,15,17H2,1H3,(H,27,28)/b22-14-
InChIKeyHYWOLLRGSGLWDZ-HMAPJEAMSA-N
XLogP6.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]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

2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68577754
2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68575166
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-[3-iodo-4-[3-phenyl-3-[3-(2,2,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575854
2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575449
2-[4-[(Z)-3-(3-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68574901
2-[3-chloro-4-[3-(4-ethoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575375
2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68577510
2-[3-chloro-4-[3-(3-ethoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575655
2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68575696
2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 91449682

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid (CID 68575537) is 2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid is CCc1ccccc1/C(=C\CSc1ccc(OCC(=O)O)cc1I)c1ccccc1.
What is the InChIKey of 2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid?
The InChIKey is HYWOLLRGSGLWDZ-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H23IO3S/c1-2-18-8-6-7-11-21(18)22(19-9-4-3-5-10-19)14-15-30-24-13-12-20(16-23(24)26)29-17-25(27)28/h3-14,16H,2,15,17H2,1H3,(H,27,28)/b22-14-.
What are the key properties of 2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid?
2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid has a molecular weight of 530.43 g/mol, XLogP of 6.54, 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-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid is sourced from PubChem (CID 68575537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).