4-(2-methoxyphenyl)but-3-en-2-one;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene

C18H18O3 — CID 70291843

IUPAC4-(2-methoxyphenyl)but-3-en-2-one;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
SMILESCOc1ccccc1C=CC(C)=O.c1cc2ccc1CO2
InChIInChI=1S/C11H12O2.C7H6O/c1-9(12)7-8-10-5-3-4-6-11(10)13-2;1-3-7-4-2-6(1)5-8-7/h3-8H,1-2H3;1-4H,5H2
InChIKeyFHOPGPCHUJZQKZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.88
Rot. Bonds3

About 4-(2-methoxyphenyl)but-3-en-2-one;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene

4-(2-methoxyphenyl)but-3-en-2-one;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene (PubChem CID 70291843) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)but-3-en-2-one;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene.

Molecular Properties

Compound Name4-(2-methoxyphenyl)but-3-en-2-one;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
PubChem CID70291843
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name4-(2-methoxyphenyl)but-3-en-2-one;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
SMILESCOc1ccccc1C=CC(C)=O.c1cc2ccc1CO2
InChIInChI=1S/C11H12O2.C7H6O/c1-9(12)7-8-10-5-3-4-6-11(10)13-2;1-3-7-4-2-6(1)5-8-7/h3-8H,1-2H3;1-4H,5H2
InChIKeyFHOPGPCHUJZQKZ-UHFFFAOYSA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclopropane;2-methoxybenzaldehyde;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
CID 175295134
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
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N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one
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(1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 153275178
(Z)-1,1,1-trifluoro-4-(2-methoxyphenyl)but-3-en-2-one
CID 23274353
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
[2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] acetate
CID 71385450
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 134005407
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)but-3-en-2-one;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The IUPAC name of 4-(2-methoxyphenyl)but-3-en-2-one;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene (CID 70291843) is 4-(2-methoxyphenyl)but-3-en-2-one;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene.
What is the SMILES notation for 4-(2-methoxyphenyl)but-3-en-2-one;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The canonical SMILES for 4-(2-methoxyphenyl)but-3-en-2-one;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene is COc1ccccc1C=CC(C)=O.c1cc2ccc1CO2.
What is the InChIKey of 4-(2-methoxyphenyl)but-3-en-2-one;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
The InChIKey is FHOPGPCHUJZQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C7H6O/c1-9(12)7-8-10-5-3-4-6-11(10)13-2;1-3-7-4-2-6(1)5-8-7/h3-8H,1-2H3;1-4H,5H2.
What are the key properties of 4-(2-methoxyphenyl)but-3-en-2-one;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene?
4-(2-methoxyphenyl)but-3-en-2-one;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene has a molecular weight of 282.34 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)but-3-en-2-one;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene is sourced from PubChem (CID 70291843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).