2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid

C26H25FO4 — CID 72772775

IUPAC2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(=CCOc1ccc(OC(C)(C)C(=O)O)cc1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H25FO4/c1-18(19-4-6-20(7-5-19)21-8-10-22(27)11-9-21)16-17-30-23-12-14-24(15-13-23)31-26(2,3)25(28)29/h4-16H,17H2,1-3H3,(H,28,29)
InChIKeyGFTMUNIWWNBAHQ-UHFFFAOYSA-N
MW420.48 g/mol
LogP6.22
Rot. Bonds8

About 2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid

2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 72772775) has the molecular formula C26H25FO4 and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid
PubChem CID72772775
Molecular FormulaC26H25FO4
Molecular Weight420.48 g/mol
Exact Mass420.17
IUPAC Name2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(=CCOc1ccc(OC(C)(C)C(=O)O)cc1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H25FO4/c1-18(19-4-6-20(7-5-19)21-8-10-22(27)11-9-21)16-17-30-23-12-14-24(15-13-23)31-26(2,3)25(28)29/h4-16H,17H2,1-3H3,(H,28,29)
InChIKeyGFTMUNIWWNBAHQ-UHFFFAOYSA-N
XLogP6.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid (CID 72772775) is 2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid is CC(=CCOc1ccc(OC(C)(C)C(=O)O)cc1)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid?
The InChIKey is GFTMUNIWWNBAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FO4/c1-18(19-4-6-20(7-5-19)21-8-10-22(27)11-9-21)16-17-30-23-12-14-24(15-13-23)31-26(2,3)25(28)29/h4-16H,17H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid?
2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 420.48 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 72772775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).