2-[(Z)-4-[4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid

C26H28F2O5 — CID 67857358

IUPAC2-[(Z)-4-[4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
SMILESO=C(O)COC/C=C\CC1C(COCc2ccc(F)cc2)C2CC1(c1ccc(F)cc1)CO2
InChIInChI=1S/C26H28F2O5/c27-20-8-4-18(5-9-20)14-32-15-22-23(3-1-2-12-31-16-25(29)30)26(13-24(22)33-17-26)19-6-10-21(28)11-7-19/h1-2,4-11,22-24H,3,12-17H2,(H,29,30)/b2-1-
InChIKeyMZPHMRNKRXCUPF-UPHRSURJSA-N
MW458.50 g/mol
LogP4.50
Rot. Bonds11

About 2-[(Z)-4-[4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid

2-[(Z)-4-[4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid (PubChem CID 67857358) has the molecular formula C26H28F2O5 and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[(Z)-4-[4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid.

Molecular Properties

Compound Name2-[(Z)-4-[4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
PubChem CID67857358
Molecular FormulaC26H28F2O5
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name2-[(Z)-4-[4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
SMILESO=C(O)COC/C=C\CC1C(COCc2ccc(F)cc2)C2CC1(c1ccc(F)cc1)CO2
InChIInChI=1S/C26H28F2O5/c27-20-8-4-18(5-9-20)14-32-15-22-23(3-1-2-12-31-16-25(29)30)26(13-24(22)33-17-26)19-6-10-21(28)11-7-19/h1-2,4-11,22-24H,3,12-17H2,(H,29,30)/b2-1-
InChIKeyMZPHMRNKRXCUPF-UPHRSURJSA-N
XLogP4.50
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-[(5S,6R)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266675
(E)-7-[(5R,6S)-4-benzyl-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266695
(E)-7-[(5R,6S)-4-methyl-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266697
(E)-7-[(5S,6R)-4-(2-phenylethynyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266711
(E)-7-[(5R,6S)-4-(2-phenylethynyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266716
(E)-7-[(5R,6S)-4-phenyl-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266728
(E)-7-[(5S,6R)-4-phenyl-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266735
(E)-7-[(5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266741
(E)-7-[(5R,6S)-4-(2-phenylethyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 44266821
(Z)-7-[(1R,4S,5R,6S)-4-(4-fluorophenyl)-6-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 14675076
(Z)-7-[(1R,4S,5R,6S)-6-[(2-fluorophenyl)methoxymethyl]-4-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 14675294
(Z)-7-[(1R,4S,5R,6S)-6-[(3-fluorophenyl)methoxymethyl]-4-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 14675300

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-[4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid?
The IUPAC name of 2-[(Z)-4-[4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid (CID 67857358) is 2-[(Z)-4-[4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid.
What is the SMILES notation for 2-[(Z)-4-[4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid?
The canonical SMILES for 2-[(Z)-4-[4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid is O=C(O)COC/C=C\CC1C(COCc2ccc(F)cc2)C2CC1(c1ccc(F)cc1)CO2.
What is the InChIKey of 2-[(Z)-4-[4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid?
The InChIKey is MZPHMRNKRXCUPF-UPHRSURJSA-N. The full InChI is InChI=1S/C26H28F2O5/c27-20-8-4-18(5-9-20)14-32-15-22-23(3-1-2-12-31-16-25(29)30)26(13-24(22)33-17-26)19-6-10-21(28)11-7-19/h1-2,4-11,22-24H,3,12-17H2,(H,29,30)/b2-1-.
What are the key properties of 2-[(Z)-4-[4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid?
2-[(Z)-4-[4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid has a molecular weight of 458.50 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-[4-(4-fluorophenyl)-6-[(4-fluorophenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid is sourced from PubChem (CID 67857358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).