2-[4-[(Z)-3-(4-iodophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid

C26H25IO4S — CID 67146531

IUPAC2-[4-[(Z)-3-(4-iodophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid
SMILESCSc1ccc(/C(=C/COc2ccc(OC(C)C(=O)O)c(C)c2)c2ccc(I)cc2)cc1
InChIInChI=1S/C26H25IO4S/c1-17-16-22(10-13-25(17)31-18(2)26(28)29)30-15-14-24(19-4-8-21(27)9-5-19)20-6-11-23(32-3)12-7-20/h4-14,16,18H,15H2,1-3H3,(H,28,29)/b24-14+
InChIKeyDHHSOHVESVXKST-ZVHZXABRSA-N
MW560.45 g/mol
LogP6.68
Rot. Bonds9

About 2-[4-[(Z)-3-(4-iodophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid

2-[4-[(Z)-3-(4-iodophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid (PubChem CID 67146531) has the molecular formula C26H25IO4S and a molecular weight of 560.45 g/mol. Its IUPAC name is 2-[4-[(Z)-3-(4-iodophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(Z)-3-(4-iodophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid
PubChem CID67146531
Molecular FormulaC26H25IO4S
Molecular Weight560.45 g/mol
Exact Mass560.05
IUPAC Name2-[4-[(Z)-3-(4-iodophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid
SMILESCSc1ccc(/C(=C/COc2ccc(OC(C)C(=O)O)c(C)c2)c2ccc(I)cc2)cc1
InChIInChI=1S/C26H25IO4S/c1-17-16-22(10-13-25(17)31-18(2)26(28)29)30-15-14-24(19-4-8-21(27)9-5-19)20-6-11-23(32-3)12-7-20/h4-14,16,18H,15H2,1-3H3,(H,28,29)/b24-14+
InChIKeyDHHSOHVESVXKST-ZVHZXABRSA-N
XLogP6.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.45
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-(4-iodophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid?
The IUPAC name of 2-[4-[(Z)-3-(4-iodophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid (CID 67146531) is 2-[4-[(Z)-3-(4-iodophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(Z)-3-(4-iodophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(Z)-3-(4-iodophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid is CSc1ccc(/C(=C/COc2ccc(OC(C)C(=O)O)c(C)c2)c2ccc(I)cc2)cc1.
What is the InChIKey of 2-[4-[(Z)-3-(4-iodophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid?
The InChIKey is DHHSOHVESVXKST-ZVHZXABRSA-N. The full InChI is InChI=1S/C26H25IO4S/c1-17-16-22(10-13-25(17)31-18(2)26(28)29)30-15-14-24(19-4-8-21(27)9-5-19)20-6-11-23(32-3)12-7-20/h4-14,16,18H,15H2,1-3H3,(H,28,29)/b24-14+.
What are the key properties of 2-[4-[(Z)-3-(4-iodophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid?
2-[4-[(Z)-3-(4-iodophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid has a molecular weight of 560.45 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-3-(4-iodophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid is sourced from PubChem (CID 67146531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).