5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene

C17H18O2 — CID 90262371

IUPAC5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCOc1ccc(C#CC2CC3OC2C(C)=C3C)cc1
InChIInChI=1S/C17H18O2/c1-11-12(2)17-14(10-16(11)19-17)7-4-13-5-8-15(18-3)9-6-13/h5-6,8-9,14,16-17H,10H2,1-3H3
InChIKeyAHMKKRARTHNPHP-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.17
Rot. Bonds1

About 5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene

5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 90262371) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID90262371
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCOc1ccc(C#CC2CC3OC2C(C)=C3C)cc1
InChIInChI=1S/C17H18O2/c1-11-12(2)17-14(10-16(11)19-17)7-4-13-5-8-15(18-3)9-6-13/h5-6,8-9,14,16-17H,10H2,1-3H3
InChIKeyAHMKKRARTHNPHP-UHFFFAOYSA-N
XLogP3.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(9S)-4,5-dibromo-9-[2-(4-methoxyphenyl)ethynyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 102450117
cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid
CID 90673059
9-[2-(4-methoxyphenyl)ethynyl]-11-methylsulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 134953311
1-methoxy-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
CID 19984230
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
bis[2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]-dimethylsilane
CID 101413036
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
2,6-bis[2-(4-methoxyphenyl)ethynyl]-1-methylpyridin-1-ium
CID 71606234
(2R,5R)-1-[(4-methoxyphenyl)methyl]-2,5-bis[2-(4-phenylphenyl)ethynyl]pyrrolidine
CID 100939657
tert-butyl (1R,8S)-9-[2-(4-methoxyphenyl)ethynyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
CID 102497691
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
2-[2-(4-methoxyphenyl)ethynyl]thiophene
CID 46218240

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene (CID 90262371) is 5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene is COc1ccc(C#CC2CC3OC2C(C)=C3C)cc1.
What is the InChIKey of 5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is AHMKKRARTHNPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-11-12(2)17-14(10-16(11)19-17)7-4-13-5-8-15(18-3)9-6-13/h5-6,8-9,14,16-17H,10H2,1-3H3.
What are the key properties of 5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene?
5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 254.33 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxyphenyl)ethynyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 90262371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).