2-[(E)-4-[6-[2-(4-fluorophenoxy)ethoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid

C27H30F2O6 — CID 67857732

IUPAC2-[(E)-4-[6-[2-(4-fluorophenoxy)ethoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
SMILESO=C(O)COC/C=C/CC1C(COCCOc2ccc(F)cc2)C2CC1(c1ccc(F)cc1)CO2
InChIInChI=1S/C27H30F2O6/c28-20-6-4-19(5-7-20)27-15-25(35-18-27)23(24(27)3-1-2-12-32-17-26(30)31)16-33-13-14-34-22-10-8-21(29)9-11-22/h1-2,4-11,23-25H,3,12-18H2,(H,30,31)/b2-1+
InChIKeySOVPQXRXDYJSRR-OWOJBTEDSA-N
MW488.53 g/mol
LogP4.38
Rot. Bonds13

About 2-[(E)-4-[6-[2-(4-fluorophenoxy)ethoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid

2-[(E)-4-[6-[2-(4-fluorophenoxy)ethoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid (PubChem CID 67857732) has the molecular formula C27H30F2O6 and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[(E)-4-[6-[2-(4-fluorophenoxy)ethoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid.

Molecular Properties

Compound Name2-[(E)-4-[6-[2-(4-fluorophenoxy)ethoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
PubChem CID67857732
Molecular FormulaC27H30F2O6
Molecular Weight488.53 g/mol
Exact Mass488.20
IUPAC Name2-[(E)-4-[6-[2-(4-fluorophenoxy)ethoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
SMILESO=C(O)COC/C=C/CC1C(COCCOc2ccc(F)cc2)C2CC1(c1ccc(F)cc1)CO2
InChIInChI=1S/C27H30F2O6/c28-20-6-4-19(5-7-20)27-15-25(35-18-27)23(24(27)3-1-2-12-32-17-26(30)31)16-33-13-14-34-22-10-8-21(29)9-11-22/h1-2,4-11,23-25H,3,12-18H2,(H,30,31)/b2-1+
InChIKeySOVPQXRXDYJSRR-OWOJBTEDSA-N
XLogP4.38
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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
2-[(E)-4-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(E,3R)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid
CID 67857327
7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-[(3-methylphenyl)methoxymethyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 57021244
methyl (Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 67857625
7-[(1S,4R,5S,6S)-6-ethenyl-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 57139208
(Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E)-penta-1,4-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 67857783
2-[2-[4-[2-(carboxymethoxy)ethoxy]phenoxy]ethoxy]acetic acid
CID 15307009
(Z)-7-[(1S,4R,5R,6S)-6-[(4-fluorophenyl)sulfonylamino]-4-(4-phenylphenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 67857644
2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride
CID 168915271
methyl (Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E,3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 67869309
(Z)-7-[(1S,5S,6R)-6-[(4-cyanophenyl)methoxymethyl]-4-(2-phenylethynyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 67857360
2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid
CID 90898771

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-[6-[2-(4-fluorophenoxy)ethoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid?
The IUPAC name of 2-[(E)-4-[6-[2-(4-fluorophenoxy)ethoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid (CID 67857732) is 2-[(E)-4-[6-[2-(4-fluorophenoxy)ethoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid.
What is the SMILES notation for 2-[(E)-4-[6-[2-(4-fluorophenoxy)ethoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid?
The canonical SMILES for 2-[(E)-4-[6-[2-(4-fluorophenoxy)ethoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid is O=C(O)COC/C=C/CC1C(COCCOc2ccc(F)cc2)C2CC1(c1ccc(F)cc1)CO2.
What is the InChIKey of 2-[(E)-4-[6-[2-(4-fluorophenoxy)ethoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid?
The InChIKey is SOVPQXRXDYJSRR-OWOJBTEDSA-N. The full InChI is InChI=1S/C27H30F2O6/c28-20-6-4-19(5-7-20)27-15-25(35-18-27)23(24(27)3-1-2-12-32-17-26(30)31)16-33-13-14-34-22-10-8-21(29)9-11-22/h1-2,4-11,23-25H,3,12-18H2,(H,30,31)/b2-1+.
What are the key properties of 2-[(E)-4-[6-[2-(4-fluorophenoxy)ethoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid?
2-[(E)-4-[6-[2-(4-fluorophenoxy)ethoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid has a molecular weight of 488.53 g/mol, XLogP of 4.38, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-[6-[2-(4-fluorophenoxy)ethoxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoxy]acetic acid is sourced from PubChem (CID 67857732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).