1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone

C18H18O3 — CID 82003693

IUPAC1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)c(OCC2Cc3ccccc32)c1
InChIInChI=1S/C18H18O3/c1-12(19)16-8-7-15(20-2)10-18(16)21-11-14-9-13-5-3-4-6-17(13)14/h3-8,10,14H,9,11H2,1-2H3
InChIKeyLMMGEMBHHMWWSY-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.62
Rot. Bonds5

About 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone

1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone (PubChem CID 82003693) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone
PubChem CID82003693
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)c(OCC2Cc3ccccc32)c1
InChIInChI=1S/C18H18O3/c1-12(19)16-8-7-15(20-2)10-18(16)21-11-14-9-13-5-3-4-6-17(13)14/h3-8,10,14H,9,11H2,1-2H3
InChIKeyLMMGEMBHHMWWSY-UHFFFAOYSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone (CID 82003693) is 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)c(OCC2Cc3ccccc32)c1.
What is the InChIKey of 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone?
The InChIKey is LMMGEMBHHMWWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-12(19)16-8-7-15(20-2)10-18(16)21-11-14-9-13-5-3-4-6-17(13)14/h3-8,10,14H,9,11H2,1-2H3.
What are the key properties of 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone?
1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone has a molecular weight of 282.34 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 82003693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).