4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid

C25H28O5 — CID 70497646

IUPAC4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCC2C3CCC(O3)C2C=CC(O)COc2ccccc2)cc1
InChIInChI=1S/C25H28O5/c26-19(16-29-20-4-2-1-3-5-20)11-13-22-21(23-14-15-24(22)30-23)12-8-17-6-9-18(10-7-17)25(27)28/h1-7,9-11,13,19,21-24,26H,8,12,14-16H2,(H,27,28)
InChIKeyNAXLJBDKKDXDPD-UHFFFAOYSA-N
MW408.49 g/mol
LogP4.11
Rot. Bonds9

About 4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid

4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid (PubChem CID 70497646) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is 4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
PubChem CID70497646
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCC2C3CCC(O3)C2C=CC(O)COc2ccccc2)cc1
InChIInChI=1S/C25H28O5/c26-19(16-29-20-4-2-1-3-5-20)11-13-22-21(23-14-15-24(22)30-23)12-8-17-6-9-18(10-7-17)25(27)28/h1-7,9-11,13,19,21-24,26H,8,12,14-16H2,(H,27,28)
InChIKeyNAXLJBDKKDXDPD-UHFFFAOYSA-N
XLogP4.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2S,3S,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70497258
4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 59788370
4-[2-[(1R,2R,3S,4S)-3-[(E)-4-(4-methylphenyl)-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70498299
4-[2-[(2S,3S,4S)-3-[(E)-3-oxo-4-thiophen-3-ylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70498062
4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
CID 54463958
4-[2-[(1S,2S,3R,4R)-3-[(E)-3-hydroxy-4-phenylbut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethoxy]butanoic acid
CID 18597570
4-[2-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70514891
3-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid
CID 134157766
7-[3-[2-[(1S,2S,3R,4R)-3-(2-phenoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenoxy]heptanoic acid
CID 18598922
(4S,5S)-5-hydroxy-4-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 177418711
4-[(5aR,6R,7R,8aS)-7-hydroxy-6-(3-hydroxy-4-phenoxybut-1-enyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68749802
4-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68751708

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid (CID 70497646) is 4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCC2C3CCC(O3)C2C=CC(O)COc2ccccc2)cc1.
What is the InChIKey of 4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
The InChIKey is NAXLJBDKKDXDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5/c26-19(16-29-20-4-2-1-3-5-20)11-13-22-21(23-14-15-24(22)30-23)12-8-17-6-9-18(10-7-17)25(27)28/h1-7,9-11,13,19,21-24,26H,8,12,14-16H2,(H,27,28).
What are the key properties of 4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?
4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid has a molecular weight of 408.49 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3-hydroxy-4-phenoxybut-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 70497646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).