3-[(3-phenylmethoxyphenyl)methyl]-8-oxabicyclo[3.2.1]oct-2-ene

C21H22O2 — CID 171973078

IUPAC3-[(3-phenylmethoxyphenyl)methyl]-8-oxabicyclo[3.2.1]oct-2-ene
SMILESC1=C(Cc2cccc(OCc3ccccc3)c2)CC2CCC1O2
InChIInChI=1S/C21H22O2/c1-2-5-16(6-3-1)15-22-19-8-4-7-17(12-19)11-18-13-20-9-10-21(14-18)23-20/h1-8,12-13,20-21H,9-11,14-15H2
InChIKeyCFUIRYPOIFSDAQ-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.69
Rot. Bonds5

About 3-[(3-phenylmethoxyphenyl)methyl]-8-oxabicyclo[3.2.1]oct-2-ene

3-[(3-phenylmethoxyphenyl)methyl]-8-oxabicyclo[3.2.1]oct-2-ene (PubChem CID 171973078) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[(3-phenylmethoxyphenyl)methyl]-8-oxabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name3-[(3-phenylmethoxyphenyl)methyl]-8-oxabicyclo[3.2.1]oct-2-ene
PubChem CID171973078
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name3-[(3-phenylmethoxyphenyl)methyl]-8-oxabicyclo[3.2.1]oct-2-ene
SMILESC1=C(Cc2cccc(OCc3ccccc3)c2)CC2CCC1O2
InChIInChI=1S/C21H22O2/c1-2-5-16(6-3-1)15-22-19-8-4-7-17(12-19)11-18-13-20-9-10-21(14-18)23-20/h1-8,12-13,20-21H,9-11,14-15H2
InChIKeyCFUIRYPOIFSDAQ-UHFFFAOYSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-phenylmethoxyphenyl)-8-oxabicyclo[3.2.1]oct-2-ene
CID 171973332
3-(2-phenylmethoxyphenyl)-8-oxabicyclo[3.2.1]oct-2-ene
CID 171973331
1-(8-oxabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939430
2-[(3-phenylmethoxyphenyl)methyl]cyclohexan-1-amine
CID 82185961
1-(chloromethyl)-3-phenylmethoxybenzene
CID 13173490
(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 101036078
1-(methoxymethyl)-3-phenylmethoxybenzene
CID 59224255
(1S,5R)-3-phenyl-8-oxabicyclo[3.2.1]oct-2-ene
CID 102075089
1-phenylmethoxy-3-propylbenzene
CID 58977798
[3-(3-phenylmethoxyphenyl)cyclobut-2-en-1-yl]methanol
CID 102520214
CID 57452903
CID 57452903
N-methyl-1-[(3-phenylmethoxyphenyl)methyl]pyrrolidin-3-amine
CID 119905641

Frequently Asked Questions

What is the IUPAC name of 3-[(3-phenylmethoxyphenyl)methyl]-8-oxabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 3-[(3-phenylmethoxyphenyl)methyl]-8-oxabicyclo[3.2.1]oct-2-ene (CID 171973078) is 3-[(3-phenylmethoxyphenyl)methyl]-8-oxabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 3-[(3-phenylmethoxyphenyl)methyl]-8-oxabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 3-[(3-phenylmethoxyphenyl)methyl]-8-oxabicyclo[3.2.1]oct-2-ene is C1=C(Cc2cccc(OCc3ccccc3)c2)CC2CCC1O2.
What is the InChIKey of 3-[(3-phenylmethoxyphenyl)methyl]-8-oxabicyclo[3.2.1]oct-2-ene?
The InChIKey is CFUIRYPOIFSDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c1-2-5-16(6-3-1)15-22-19-8-4-7-17(12-19)11-18-13-20-9-10-21(14-18)23-20/h1-8,12-13,20-21H,9-11,14-15H2.
What are the key properties of 3-[(3-phenylmethoxyphenyl)methyl]-8-oxabicyclo[3.2.1]oct-2-ene?
3-[(3-phenylmethoxyphenyl)methyl]-8-oxabicyclo[3.2.1]oct-2-ene has a molecular weight of 306.41 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-phenylmethoxyphenyl)methyl]-8-oxabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 171973078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).