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

C18H18O — CID 64986764

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)C2Cc3ccccc32)cc1C
InChIInChI=1S/C18H18O/c1-12-7-8-14(9-13(12)2)10-18(19)17-11-15-5-3-4-6-16(15)17/h3-9,17H,10-11H2,1-2H3
InChIKeyHPGIOSJBGQPMEL-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.75
Rot. Bonds3

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone (PubChem CID 64986764) has the molecular formula C18H18O and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone
PubChem CID64986764
Molecular FormulaC18H18O
Molecular Weight250.34 g/mol
Exact Mass250.14
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)C2Cc3ccccc32)cc1C
InChIInChI=1S/C18H18O/c1-12-7-8-14(9-13(12)2)10-18(19)17-11-15-5-3-4-6-16(15)17/h3-9,17H,10-11H2,1-2H3
InChIKeyHPGIOSJBGQPMEL-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573424
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-phenylethanone
CID 23248
1-(3,4-dihydro-2H-chromen-3-yl)-2-(3,4-dimethylphenyl)ethanone
CID 65408168
1-(2,3-dihydro-1H-inden-1-yl)-2-(3-methylphenyl)ethanone
CID 65408183
(1R,2S)-1-[(3,4-dimethylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 49463366
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,5-dichlorophenyl)ethanone
CID 65321557
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4,4-dimethylpentan-1-one
CID 64982056
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpent-4-en-1-one
CID 114473574
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-ethylphenyl)methanone
CID 64982409
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-2-chlorophenyl)ethanone
CID 113471191
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(3,4-dimethylphenyl)ethanone
CID 65350959
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107047094

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone (CID 64986764) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone is Cc1ccc(CC(=O)C2Cc3ccccc32)cc1C.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone?
The InChIKey is HPGIOSJBGQPMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O/c1-12-7-8-14(9-13(12)2)10-18(19)17-11-15-5-3-4-6-16(15)17/h3-9,17H,10-11H2,1-2H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone has a molecular weight of 250.34 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 64986764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).