2-[2-[4-(3-cyclohexyloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid

C23H32O5 — CID 90408503

IUPAC2-[2-[4-(3-cyclohexyloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid
SMILESO=C(O)COCCC12CCC(c3cccc(OC4CCCCC4)c3)(CC1)CO2
InChIInChI=1S/C23H32O5/c24-21(25)16-26-14-13-23-11-9-22(10-12-23,17-27-23)18-5-4-8-20(15-18)28-19-6-2-1-3-7-19/h4-5,8,15,19H,1-3,6-7,9-14,16-17H2,(H,24,25)
InChIKeyLQBIJGQTFKYIFN-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.47
Rot. Bonds8

About 2-[2-[4-(3-cyclohexyloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid

2-[2-[4-(3-cyclohexyloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid (PubChem CID 90408503) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is 2-[2-[4-(3-cyclohexyloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(3-cyclohexyloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid
PubChem CID90408503
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name2-[2-[4-(3-cyclohexyloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid
SMILESO=C(O)COCCC12CCC(c3cccc(OC4CCCCC4)c3)(CC1)CO2
InChIInChI=1S/C23H32O5/c24-21(25)16-26-14-13-23-11-9-22(10-12-23,17-27-23)18-5-4-8-20(15-18)28-19-6-2-1-3-7-19/h4-5,8,15,19H,1-3,6-7,9-14,16-17H2,(H,24,25)
InChIKeyLQBIJGQTFKYIFN-UHFFFAOYSA-N
XLogP4.47
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(3-pyridin-2-yloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid
CID 90408512
2-[2-[4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid
CID 86279027
2-[2-[1-[3-(cyclohexylmethoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid
CID 90409122
2-[2-[6-[3-(cyclohexylmethoxy)phenyl]-5-oxatricyclo[4.2.0.01,3]octan-3-yl]ethoxy]acetic acid
CID 123490440
2-[2-(4-iodo-2-oxabicyclo[2.2.2]octan-1-yl)ethoxy]acetic acid
CID 129090030
1-(2-ethoxyethyl)-4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octane
CID 129090341
2-[1-[3-(oxan-3-yloxy)phenyl]cyclopropyl]acetic acid
CID 117442548
2-[2-[1-[3-(3,4-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid
CID 90408995
1-(3-cyclohexyloxyphenyl)ethanone
CID 43208744
N-[(3-cyclohexyloxyphenyl)methyl]-4-phenyloxane-4-carboxamide
CID 86941870
1-(7-cyclononyloxycyclodeca-1,3,5,7,9-pentaen-1-yl)ethanone
CID 91060627
(2S)-2-amino-2-(3-cyclopentyloxyphenyl)acetic acid
CID 66513071

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-cyclohexyloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-(3-cyclohexyloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid (CID 90408503) is 2-[2-[4-(3-cyclohexyloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(3-cyclohexyloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(3-cyclohexyloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid is O=C(O)COCCC12CCC(c3cccc(OC4CCCCC4)c3)(CC1)CO2.
What is the InChIKey of 2-[2-[4-(3-cyclohexyloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid?
The InChIKey is LQBIJGQTFKYIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5/c24-21(25)16-26-14-13-23-11-9-22(10-12-23,17-27-23)18-5-4-8-20(15-18)28-19-6-2-1-3-7-19/h4-5,8,15,19H,1-3,6-7,9-14,16-17H2,(H,24,25).
What are the key properties of 2-[2-[4-(3-cyclohexyloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid?
2-[2-[4-(3-cyclohexyloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid has a molecular weight of 388.50 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-cyclohexyloxyphenyl)-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid is sourced from PubChem (CID 90408503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).