2-[4-[(E)-3-(3-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid

C29H23FO3S — CID 11754476

IUPAC2-[4-[(E)-3-(3-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SC/C=C(\c2ccc(-c3ccccc3)cc2)c2cccc(F)c2)cc1
InChIInChI=1S/C29H23FO3S/c30-25-8-4-7-24(19-25)28(23-11-9-22(10-12-23)21-5-2-1-3-6-21)17-18-34-27-15-13-26(14-16-27)33-20-29(31)32/h1-17,19H,18,20H2,(H,31,32)/b28-17+
InChIKeyQVHKHEFSKKYBHL-OGLMXYFKSA-N
MW470.57 g/mol
LogP7.18
Rot. Bonds9

About 2-[4-[(E)-3-(3-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid

2-[4-[(E)-3-(3-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 11754476) has the molecular formula C29H23FO3S and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(3-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID11754476
Molecular FormulaC29H23FO3S
Molecular Weight470.57 g/mol
Exact Mass470.14
IUPAC Name2-[4-[(E)-3-(3-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(SC/C=C(\c2ccc(-c3ccccc3)cc2)c2cccc(F)c2)cc1
InChIInChI=1S/C29H23FO3S/c30-25-8-4-7-24(19-25)28(23-11-9-22(10-12-23)21-5-2-1-3-6-21)17-18-34-27-15-13-26(14-16-27)33-20-29(31)32/h1-17,19H,18,20H2,(H,31,32)/b28-17+
InChIKeyQVHKHEFSKKYBHL-OGLMXYFKSA-N
XLogP7.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(3-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid (CID 11754476) is 2-[4-[(E)-3-(3-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(3-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(3-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid is O=C(O)COc1ccc(SC/C=C(\c2ccc(-c3ccccc3)cc2)c2cccc(F)c2)cc1.
What is the InChIKey of 2-[4-[(E)-3-(3-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is QVHKHEFSKKYBHL-OGLMXYFKSA-N. The full InChI is InChI=1S/C29H23FO3S/c30-25-8-4-7-24(19-25)28(23-11-9-22(10-12-23)21-5-2-1-3-6-21)17-18-34-27-15-13-26(14-16-27)33-20-29(31)32/h1-17,19H,18,20H2,(H,31,32)/b28-17+.
What are the key properties of 2-[4-[(E)-3-(3-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid?
2-[4-[(E)-3-(3-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 470.57 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(3-fluorophenyl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 11754476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).