7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-ethylphenyl)methanone

C17H16O — CID 64982409

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)C2Cc3ccccc32)cc1
InChIInChI=1S/C17H16O/c1-2-12-7-9-13(10-8-12)17(18)16-11-14-5-3-4-6-15(14)16/h3-10,16H,2,11H2,1H3
InChIKeyHXPHWMKWKYKPPY-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.77
Rot. Bonds3

About 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-ethylphenyl)methanone

7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-ethylphenyl)methanone (PubChem CID 64982409) has the molecular formula C17H16O and a molecular weight of 236.31 g/mol. Its IUPAC name is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-ethylphenyl)methanone
PubChem CID64982409
Molecular FormulaC17H16O
Molecular Weight236.31 g/mol
Exact Mass236.12
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)C2Cc3ccccc32)cc1
InChIInChI=1S/C17H16O/c1-2-12-7-9-13(10-8-12)17(18)16-11-14-5-3-4-6-15(14)16/h3-10,16H,2,11H2,1H3
InChIKeyHXPHWMKWKYKPPY-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-ethylphenyl)methanone?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-ethylphenyl)methanone (CID 64982409) is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-ethylphenyl)methanone.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-ethylphenyl)methanone?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-ethylphenyl)methanone is CCc1ccc(C(=O)C2Cc3ccccc32)cc1.
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-ethylphenyl)methanone?
The InChIKey is HXPHWMKWKYKPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O/c1-2-12-7-9-13(10-8-12)17(18)16-11-14-5-3-4-6-15(14)16/h3-10,16H,2,11H2,1H3.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-ethylphenyl)methanone?
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-ethylphenyl)methanone has a molecular weight of 236.31 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-ethylphenyl)methanone is sourced from PubChem (CID 64982409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).